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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:44:02 UTC

Update Date

2021-09-26 22:57:31 UTC

HMDB ID

HMDB0247677

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Buparlisib

Description

Buparlisib, also known as NVP-BKM120 or BKM 120, belongs to the class of organic compounds known as pyridinylpyrimidines. Pyridinylpyrimidines are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond. Based on a literature review a significant number of articles have been published on Buparlisib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Buparlisib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Buparlisib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05041411022D          

 29 32  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.4730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    6.9020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  2  0  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 24 17  2  0  0  0  0
 25 16  2  0  0  0  0
 25 17  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 16  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 17  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29  8  1  0  0  0  0
M  END

HMDB0247677
     RDKit          3D
Buparlisib
 50 53  0  0  0  0  0  0  0  0999 V2000
    6.6370    0.7931    0.1870 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    0.5382    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394   -0.4491   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -0.7403   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -1.8379   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -2.2415   -2.3019 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -1.5953   -2.4150 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -3.0248   -0.7671 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    0.0219    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -0.0338    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -1.1107   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -1.0183    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -2.1842   -0.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -2.1836   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -3.4985    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -4.5945   -0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -4.4355   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -3.4562   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    0.1698    0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    1.2560    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983    2.5110    0.8906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.6705    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    4.8042    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    4.9608    0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802    3.9209    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    2.6580    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    1.1296    0.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    1.0262    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    1.2677    0.9142 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    0.2725   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014   -1.0518   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -2.0870   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -1.3445    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -2.2120   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6647   -3.5184    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -3.5396    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -4.1464   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -5.4240   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -3.8394    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -3.2375   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    3.9247    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    3.4990    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    5.7371    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    4.4628   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993    4.1501    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043    3.7518   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    2.8220    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    1.7733    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    1.6408    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154    2.0426    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  2  0
  9 28  2  0
 28 29  1  0
 29  2  1  0
 27 10  1  0
 18 13  1  0
 26 21  1  0
  1 30  1  0
  3 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
M  END


  Mrv0541 05041411022D          

 29 32  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.4730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    6.9020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  2  0  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 24 17  2  0  0  0  0
 25 16  2  0  0  0  0
 25 17  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 16  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 17  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247677

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1=CC(=N)NC=C1C1=CC(=NC(=N1)N1CCOCC1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)

> <INCHI_KEY>
CWHUFRVAEUJCEF-UHFFFAOYSA-N

> <FORMULA>
C18H21F3N6O2

> <MOLECULAR_WEIGHT>
410.3935

> <EXACT_MASS>
410.167808561

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.922560834786175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2,6-bis(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-imine

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.7789806880000003

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.27721284499826

> <JCHEM_PKA_STRONGEST_BASIC>
9.296761806236184

> <JCHEM_POLAR_SURFACE_AREA>
86.60000000000001

> <JCHEM_REFRACTIVITY>
113.66680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2,6-bis(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-1H-pyridin-2-imine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247677
     RDKit          3D
Buparlisib
 50 53  0  0  0  0  0  0  0  0999 V2000
    6.6370    0.7931    0.1870 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    0.5382    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394   -0.4491   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -0.7403   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -1.8379   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -2.2415   -2.3019 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -1.5953   -2.4150 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -3.0248   -0.7671 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    0.0219    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -0.0338    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -1.1107   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -1.0183    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -2.1842   -0.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -2.1836   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -3.4985    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -4.5945   -0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -4.4355   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -3.4562   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    0.1698    0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    1.2560    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983    2.5110    0.8906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.6705    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    4.8042    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    4.9608    0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802    3.9209    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    2.6580    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    1.1296    0.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    1.0262    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    1.2677    0.9142 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    0.2725   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014   -1.0518   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -2.0870   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -1.3445    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -2.2120   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6647   -3.5184    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -3.5396    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -4.1464   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -5.4240   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -3.8394    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -3.2375   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    3.9247    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    3.4990    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    5.7371    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    4.4628   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993    4.1501    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043    3.7518   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    2.8220    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    1.7733    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    1.6408    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154    2.0426    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  2  0
  9 28  2  0
 28 29  1  0
 29  2  1  0
 27 10  1  0
 18 13  1  0
 26 21  1  0
  1 30  1  0
  3 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   22  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    5   26                                                       
CONECT    2    6   26                                                       
CONECT    3    7   27                                                       
CONECT    4    8   27                                                       
CONECT    5    1   28                                                       
CONECT    6    2   28                                                       
CONECT    7    3   29                                                       
CONECT    8    4   29                                                       
CONECT    9   13   15                                                       
CONECT   10   14   16                                                       
CONECT   11   12   23                                                       
CONECT   12   11   13   14                                                  
CONECT   13    9   12   18                                                  
CONECT   14   10   12   24                                                  
CONECT   15    9   22   23                                                  
CONECT   16   10   25   26                                                  
CONECT   17   24   25   27                                                  
CONECT   18   13   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   15                                                            
CONECT   23   11   15                                                       
CONECT   24   14   17                                                       
CONECT   25   16   17                                                       
CONECT   26    1    2   16                                                  
CONECT   27    3    4   17                                                  
CONECT   28    5    6                                                       
CONECT   29    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0247677
HETATM    1  N1  UNL     1       6.637   0.793   0.187  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.381   0.538   0.156  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.839  -0.449  -0.619  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.460  -0.740  -0.663  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.015  -1.838  -1.521  1.00  0.00           C  
HETATM    6  F1  UNL     1       4.145  -2.242  -2.302  1.00  0.00           F  
HETATM    7  F2  UNL     1       2.049  -1.595  -2.415  1.00  0.00           F  
HETATM    8  F3  UNL     1       2.841  -3.025  -0.767  1.00  0.00           F  
HETATM    9  C5  UNL     1       2.642   0.022   0.121  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.204  -0.034   0.149  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.395  -1.111  -0.047  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.004  -1.018   0.060  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.783  -2.184  -0.159  1.00  0.00           N  
HETATM   14  C9  UNL     1      -3.229  -2.184  -0.067  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.603  -3.498   0.629  1.00  0.00           C  
HETATM   16  O1  UNL     1      -3.269  -4.595  -0.125  1.00  0.00           O  
HETATM   17  C11 UNL     1      -2.192  -4.436  -0.956  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.168  -3.456  -0.492  1.00  0.00           C  
HETATM   19  N3  UNL     1      -1.538   0.170   0.365  1.00  0.00           N  
HETATM   20  C13 UNL     1      -0.772   1.256   0.567  1.00  0.00           C  
HETATM   21  N4  UNL     1      -1.398   2.511   0.891  1.00  0.00           N  
HETATM   22  C14 UNL     1      -0.553   3.671   1.104  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.147   4.804   0.272  1.00  0.00           C  
HETATM   24  O2  UNL     1      -2.457   4.961   0.657  1.00  0.00           O  
HETATM   25  C16 UNL     1      -3.280   3.921   0.291  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.815   2.658   1.010  1.00  0.00           C  
HETATM   27  N5  UNL     1       0.542   1.130   0.457  1.00  0.00           N  
HETATM   28  C18 UNL     1       3.258   1.026   0.900  1.00  0.00           C  
HETATM   29  N6  UNL     1       4.552   1.268   0.914  1.00  0.00           N  
HETATM   30  H1  UNL     1       7.341   0.272  -0.371  1.00  0.00           H  
HETATM   31  H2  UNL     1       5.501  -1.052  -1.240  1.00  0.00           H  
HETATM   32  H3  UNL     1       0.754  -2.087  -0.257  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.628  -1.344   0.505  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.663  -2.212  -1.100  1.00  0.00           H  
HETATM   35  H6  UNL     1      -4.665  -3.518   0.911  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.966  -3.540   1.560  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.486  -4.146  -1.996  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.665  -5.424  -1.084  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.514  -3.839   0.316  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.503  -3.238  -1.379  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.546   3.925   2.179  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.489   3.499   0.749  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.592   5.737   0.402  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.091   4.463  -0.789  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.299   4.150   0.660  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.304   3.752  -0.809  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.057   2.822   2.096  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.381   1.773   0.699  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.607   1.641   1.533  1.00  0.00           H  
HETATM   50  H21 UNL     1       4.915   2.043   1.533  1.00  0.00           H  
CONECT    1    2    2   30
CONECT    2    3   29
CONECT    3    4    4   31
CONECT    4    5    9
CONECT    5    6    7    8
CONECT    9   10   28   28
CONECT   10   11   11   27
CONECT   11   12   32
CONECT   12   13   19   19
CONECT   13   14   18
CONECT   14   15   33   34
CONECT   15   16   35   36
CONECT   16   17
CONECT   17   18   37   38
CONECT   18   39   40
CONECT   19   20
CONECT   20   21   27   27
CONECT   21   22   26
CONECT   22   23   41   42
CONECT   23   24   43   44
CONECT   24   25
CONECT   25   26   45   46
CONECT   26   47   48
CONECT   28   29   49
CONECT   29   50
END

HMDB0247677
     RDKit          3D
Buparlisib
 50 53  0  0  0  0  0  0  0  0999 V2000
    6.6370    0.7931    0.1870 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814    0.5382    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394   -0.4491   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -0.7403   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -1.8379   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -2.2415   -2.3019 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -1.5953   -2.4150 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -3.0248   -0.7671 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    0.0219    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -0.0338    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -1.1107   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -1.0183    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -2.1842   -0.1592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -2.1836   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -3.4985    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -4.5945   -0.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925   -4.4355   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -3.4562   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382    0.1698    0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    1.2560    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983    2.5110    0.8906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.6705    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    4.8042    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569    4.9608    0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802    3.9209    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    2.6580    1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    1.1296    0.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    1.0262    0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    1.2677    0.9142 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    0.2725   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014   -1.0518   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -2.0870   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -1.3445    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -2.2120   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6647   -3.5184    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662   -3.5396    1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -4.1464   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648   -5.4240   -1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -3.8394    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -3.2375   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    3.9247    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    3.4990    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    5.7371    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    4.4628   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993    4.1501    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043    3.7518   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    2.8220    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    1.7733    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    1.6408    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154    2.0426    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 12 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  2  0
  9 28  2  0
 28 29  1  0
 29  2  1  0
 27 10  1  0
 18 13  1  0
 26 21  1  0
  1 30  1  0
  3 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 28 49  1  0
 29 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BKM 120	ChEBI
NVP-BKM120	ChEBI
Buparlisib	MeSH

Chemical Formula

C₁₈H₂₁F₃N₆O₂

Average Molecular Weight

410.3935

Monoisotopic Molecular Weight

410.167808561

IUPAC Name

5-[2,6-bis(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-1,2-dihydropyridin-2-imine

Traditional Name

5-[2,6-bis(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)-1H-pyridin-2-imine

CAS Registry Number

Not Available

SMILES

FC(F)(F)C1=CC(=N)NC=C1C1=CC(=NC(=N1)N1CCOCC1)N1CCOCC1

InChI Identifier

InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)

InChI Key

CWHUFRVAEUJCEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpyrimidines. Pyridinylpyrimidines are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyridinylpyrimidines

Alternative Parents

Substituents

Pyridinylpyrimidine
Dialkylarylamine
Aminopyridine
Aminopyrimidine
Morpholine
Oxazinane
Pyridine
Imidolactam
Heteroaromatic compound
Dialkyl ether
Ether
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organopnictogen compound
Alkyl halide
Alkyl fluoride
Organic oxygen compound
Hydrocarbon derivative
Primary amine
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:71954 )
aminopyrimidine (CHEBI:71954 )
ring assembly (CHEBI:71954 )
morpholines (CHEBI:71954 )
aminopyridine (CHEBI:71954 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0247677)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.13	ALOGPS
logP	1.78	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	9.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.67 m³·mol⁻¹	ChemAxon
Polarizability	38.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.153	30932474
DeepCCS	[M-H]-	186.795	30932474
DeepCCS	[M-2H]-	220.67	30932474
DeepCCS	[M+Na]+	195.898	30932474
AllCCS	[M+H]+	192.2	32859911
AllCCS	[M+H-H2O]+	189.5	32859911
AllCCS	[M+NH4]+	194.6	32859911
AllCCS	[M+Na]+	195.3	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	191.7	32859911
AllCCS	[M+HCOO]-	191.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.808 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1885.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	211.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	176.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	118.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	466.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	473.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1017.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	419.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1568.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	346.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	345.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	144.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	49.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Buparlisib	FC(F)(F)C1=CC(=N)NC=C1C1=CC(=NC(=N1)N1CCOCC1)N1CCOCC1	3187.6	Standard polar	33892256
Buparlisib	FC(F)(F)C1=CC(=N)NC=C1C1=CC(=NC(=N1)N1CCOCC1)N1CCOCC1	3389.1	Standard non polar	33892256
Buparlisib	FC(F)(F)C1=CC(=N)NC=C1C1=CC(=NC(=N1)N1CCOCC1)N1CCOCC1	3325.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Buparlisib,1TMS,isomer #1	C[Si](C)(C)N=C1C=C(C(F)(F)F)C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)=C[NH]1	3074.5	Semi standard non polar	33892256
Buparlisib,1TMS,isomer #1	C[Si](C)(C)N=C1C=C(C(F)(F)F)C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)=C[NH]1	3155.1	Standard non polar	33892256
Buparlisib,1TMS,isomer #1	C[Si](C)(C)N=C1C=C(C(F)(F)F)C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)=C[NH]1	4391.7	Standard polar	33892256
Buparlisib,1TMS,isomer #2	C[Si](C)(C)N1C=C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)C(C(F)(F)F)=CC1=N	3172.7	Semi standard non polar	33892256
Buparlisib,1TMS,isomer #2	C[Si](C)(C)N1C=C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)C(C(F)(F)F)=CC1=N	3043.9	Standard non polar	33892256
Buparlisib,1TMS,isomer #2	C[Si](C)(C)N1C=C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)C(C(F)(F)F)=CC1=N	4477.4	Standard polar	33892256
Buparlisib,2TMS,isomer #1	C[Si](C)(C)N=C1C=C(C(F)(F)F)C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)=CN1[Si](C)(C)C	3177.7	Semi standard non polar	33892256
Buparlisib,2TMS,isomer #1	C[Si](C)(C)N=C1C=C(C(F)(F)F)C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)=CN1[Si](C)(C)C	3255.5	Standard non polar	33892256
Buparlisib,2TMS,isomer #1	C[Si](C)(C)N=C1C=C(C(F)(F)F)C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)=CN1[Si](C)(C)C	4146.5	Standard polar	33892256
Buparlisib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1C=C(C(F)(F)F)C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)=C[NH]1	3266.8	Semi standard non polar	33892256
Buparlisib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1C=C(C(F)(F)F)C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)=C[NH]1	3366.1	Standard non polar	33892256
Buparlisib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1C=C(C(F)(F)F)C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)=C[NH]1	4408.1	Standard polar	33892256
Buparlisib,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)C(C(F)(F)F)=CC1=N	3378.1	Semi standard non polar	33892256
Buparlisib,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)C(C(F)(F)F)=CC1=N	3231.3	Standard non polar	33892256
Buparlisib,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)C(C(F)(F)F)=CC1=N	4426.0	Standard polar	33892256
Buparlisib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1C=C(C(F)(F)F)C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)=CN1[Si](C)(C)C(C)(C)C	3548.5	Semi standard non polar	33892256
Buparlisib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1C=C(C(F)(F)F)C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)=CN1[Si](C)(C)C(C)(C)C	3672.2	Standard non polar	33892256
Buparlisib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1C=C(C(F)(F)F)C(C2=CC(N3CCOCC3)=NC(N3CCOCC3)=N2)=CN1[Si](C)(C)C(C)(C)C	4165.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Buparlisib GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0009000000-da068e1fcb701791df6c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buparlisib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buparlisib 10V, Positive-QTOF	splash10-03di-0002900000-7985481d22039ca7850c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buparlisib 20V, Positive-QTOF	splash10-03di-0019400000-b3449f80654ed5329210	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buparlisib 40V, Positive-QTOF	splash10-0v4r-1029000000-a7a0b4cb95019993ca6e	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buparlisib 10V, Negative-QTOF	splash10-0a4i-1001900000-b1663e4b133f1342207c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buparlisib 20V, Negative-QTOF	splash10-06y9-2439400000-27c547fb24488c49c6f9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buparlisib 40V, Negative-QTOF	splash10-000l-3119000000-40ea56ce25dc783e1062	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buparlisib 10V, Positive-QTOF	splash10-03di-0000900000-bd6e666630ec341ab963	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buparlisib 20V, Positive-QTOF	splash10-03di-0001900000-a9a794f05ed2b72c9696	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buparlisib 40V, Positive-QTOF	splash10-014u-0049000000-b0b32be6c2314108f27a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buparlisib 10V, Negative-QTOF	splash10-0a4i-0000900000-31373ccfb7cfa1f08941	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buparlisib 20V, Negative-QTOF	splash10-0a4i-0003900000-75f957218c3bbcbe6a89	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buparlisib 40V, Negative-QTOF	splash10-0udi-1359000000-f9a052842ac04c26d6e3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11666

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17588300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phosphoinositide 3-kinase inhibitor

METLIN ID

Not Available

PubChem Compound

16654980

PDB ID

Not Available

ChEBI ID

71954

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Buparlisib (HMDB0247677)

MOL for HMDB0247677 (Buparlisib)

3D MOL for HMDB0247677 (Buparlisib)

3D SDF for HMDB0247677 (Buparlisib)

3D-SDF for HMDB0247677 (Buparlisib)

PDB for HMDB0247677 (Buparlisib)

3D PDB for HMDB0247677 (Buparlisib)

SMILES for HMDB0247677 (Buparlisib)

INCHI for HMDB0247677 (Buparlisib)

Structure for HMDB0247677 (Buparlisib)

3D Structure for HMDB0247677 (Buparlisib)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra