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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:14:14 UTC

Update Date

2021-09-26 22:59:16 UTC

HMDB ID

HMDB0248789

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol

Description

{5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl}methanol belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on {5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl}methanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). [5-[2,4-bis((3s)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol 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


  Mrv1652309112104142D          

 34 38  0  0  0  0            999 V2000
   -1.4289    0.8250    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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
    0.0000   -1.6500    0.0000 N   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
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    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0248789
     RDKit          3D
[5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methox...
 65 69  0  0  0  0  0  0  0  0999 V2000
    8.1763   -2.7690   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657   -1.4872    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2322    0.1123    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    1.4148    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    1.7303    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    0.7506    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    1.0156    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    2.3395    0.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    3.1541    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7111   -0.0273   -0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -1.2982   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -2.3808   -0.3716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -3.7303   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112104142D          

 34 38  0  0  0  0            999 V2000
   -1.4289    0.8250    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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0248789

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CO)C=C(C=C1)C1=NC2=C(C=C1)C(=NC(=N2)N1CCOCC1C)N1CCOCC1C

> <INCHI_IDENTIFIER>
InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3

> <INCHI_KEY>
KVLFRAWTRWDEDF-UHFFFAOYSA-N

> <FORMULA>
C25H31N5O4

> <MOLECULAR_WEIGHT>
465.554

> <EXACT_MASS>
465.237604498

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.688816308732484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl}methanol

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.5259297356666655

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.586175637761098

> <JCHEM_PKA_STRONGEST_BASIC>
2.0037491828269607

> <JCHEM_POLAR_SURFACE_AREA>
93.07000000000001

> <JCHEM_REFRACTIVITY>
132.363

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl}methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248789
     RDKit          3D
[5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methox...
 65 69  0  0  0  0  0  0  0  0999 V2000
    8.1763   -2.7690   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657   -1.4872    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3502   -1.1193    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -2.0391   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -1.6145   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -0.2873    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.1123    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    1.4148    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    1.7303    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    0.7506    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    1.0156    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    2.3395    0.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    3.1541    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    4.6084    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    5.0913   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    4.2983   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816    2.9963   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633    3.3716   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -0.0273   -0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -1.2982   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -2.3808   -0.3716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -3.7303   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -4.5936    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -4.4669    0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602   -3.1821    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533   -2.1727   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -2.5323   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -1.5156   -0.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -0.5540   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -0.8153   -0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    0.6314    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    0.2057    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045    1.1951    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5446    2.4651    0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2231   -2.7180   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957   -3.3895    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968   -3.3035   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -3.0732   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -2.3286   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    2.2102    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    2.7618    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    2.7831    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    3.0543    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    5.1749    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    4.8325    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    4.1075   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    4.7867   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    2.3575   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663    2.6032    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903    3.5030   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    4.3205    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -4.0764   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -3.7518   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -4.2437    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -5.6465    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501   -3.1447    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -2.9852    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9609   -1.1590   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906   -2.4013   -2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -3.6012   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717   -1.9070   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.6889    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770    1.0260    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679    1.2171   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379    2.5077    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  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
 11 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
 26 27  1  0
 20 28  2  0
 28 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 32  3  1  0
 30  7  1  0
 29 10  1  0
 17 12  1  0
 26 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 31 62  1  0
 33 63  1  0
 33 64  1  0
 34 65  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24                                                            
CONECT   26   20   27                                                       
CONECT   27   26                                                            
CONECT   28   10   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0248789
HETATM    1  C1  UNL     1       8.176  -2.769  -0.019  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.666  -1.487   0.108  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.350  -1.119   0.106  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.323  -2.039  -0.032  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.011  -1.615  -0.028  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.653  -0.287   0.110  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.232   0.112   0.108  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.821   1.415   0.241  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.455   1.730   0.231  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.504   0.751   0.089  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.853   1.016   0.070  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.295   2.339   0.222  1.00  0.00           N  
HETATM   13  C11 UNL     1      -2.145   3.154   1.405  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.912   4.608   1.133  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.494   5.091  -0.009  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.241   4.298  -1.129  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.982   2.996  -0.904  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.363   3.372  -0.376  1.00  0.00           C  
HETATM   19  N2  UNL     1      -2.711  -0.027  -0.082  1.00  0.00           N  
HETATM   20  C16 UNL     1      -2.301  -1.298  -0.213  1.00  0.00           C  
HETATM   21  N3  UNL     1      -3.231  -2.381  -0.372  1.00  0.00           N  
HETATM   22  C17 UNL     1      -2.721  -3.730  -0.507  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.499  -4.594   0.465  1.00  0.00           C  
HETATM   24  O3  UNL     1      -4.843  -4.467   0.166  1.00  0.00           O  
HETATM   25  C19 UNL     1      -5.260  -3.182   0.582  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.653  -2.173  -0.401  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.116  -2.532  -1.818  1.00  0.00           C  
HETATM   28  N4  UNL     1      -0.980  -1.516  -0.189  1.00  0.00           N  
HETATM   29  C22 UNL     1      -0.046  -0.554  -0.044  1.00  0.00           C  
HETATM   30  N5  UNL     1       1.262  -0.815  -0.030  1.00  0.00           N  
HETATM   31  C23 UNL     1       4.663   0.631   0.247  1.00  0.00           C  
HETATM   32  C24 UNL     1       5.998   0.206   0.244  1.00  0.00           C  
HETATM   33  C25 UNL     1       7.105   1.195   0.392  1.00  0.00           C  
HETATM   34  O4  UNL     1       6.545   2.465   0.517  1.00  0.00           O  
HETATM   35  H1  UNL     1       9.223  -2.718  -0.402  1.00  0.00           H  
HETATM   36  H2  UNL     1       8.096  -3.390   0.893  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.597  -3.304  -0.814  1.00  0.00           H  
HETATM   38  H4  UNL     1       5.558  -3.073  -0.141  1.00  0.00           H  
HETATM   39  H5  UNL     1       3.200  -2.329  -0.136  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.537   2.210   0.355  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.140   2.762   0.331  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.408   2.783   2.126  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.138   3.054   1.946  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.348   5.175   1.995  1.00  0.00           H  
HETATM   45  H11 UNL     1      -0.809   4.833   1.187  1.00  0.00           H  
HETATM   46  H12 UNL     1      -1.161   4.108  -1.262  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.676   4.787  -2.001  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.028   2.357  -1.784  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.666   2.603   0.369  1.00  0.00           H  
HETATM   50  H16 UNL     1      -5.090   3.503  -1.184  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.261   4.321   0.204  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.998  -4.076  -1.528  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.638  -3.752  -0.338  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.302  -4.244   1.484  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.207  -5.647   0.289  1.00  0.00           H  
HETATM   56  H22 UNL     1      -6.350  -3.145   0.596  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.787  -2.985   1.548  1.00  0.00           H  
HETATM   58  H24 UNL     1      -4.961  -1.159  -0.137  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.291  -2.401  -2.529  1.00  0.00           H  
HETATM   60  H26 UNL     1      -5.418  -3.601  -1.857  1.00  0.00           H  
HETATM   61  H27 UNL     1      -5.972  -1.907  -2.135  1.00  0.00           H  
HETATM   62  H28 UNL     1       4.467   1.689   0.360  1.00  0.00           H  
HETATM   63  H29 UNL     1       7.677   1.026   1.348  1.00  0.00           H  
HETATM   64  H30 UNL     1       7.768   1.217  -0.487  1.00  0.00           H  
HETATM   65  H31 UNL     1       6.138   2.508   1.422  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   38
CONECT    5    6    6   39
CONECT    6    7   31
CONECT    7    8    8   30
CONECT    8    9   40
CONECT    9   10   10   41
CONECT   10   11   29
CONECT   11   12   19   19
CONECT   12   13   17
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16
CONECT   16   17   46   47
CONECT   17   18   48
CONECT   18   49   50   51
CONECT   19   20
CONECT   20   21   28   28
CONECT   21   22   26
CONECT   22   23   52   53
CONECT   23   24   54   55
CONECT   24   25
CONECT   25   26   56   57
CONECT   26   27   58
CONECT   27   59   60   61
CONECT   28   29
CONECT   29   30   30
CONECT   31   32   32   62
CONECT   32   33
CONECT   33   34   63   64
CONECT   34   65
END

HMDB0248789
     RDKit          3D
[5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methox...
 65 69  0  0  0  0  0  0  0  0999 V2000
    8.1763   -2.7690   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657   -1.4872    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3502   -1.1193    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -2.0391   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106   -1.6145   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -0.2873    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    0.1123    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    1.4148    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    1.7303    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    0.7506    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    1.0156    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2952    2.3395    0.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    3.1541    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118    4.6084    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    5.0913   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    4.2983   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816    2.9963   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3633    3.3716   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111   -0.0273   -0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -1.2982   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -2.3808   -0.3716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214   -3.7303   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -4.5936    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430   -4.4669    0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602   -3.1821    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533   -2.1727   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -2.5323   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -1.5156   -0.1887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -0.5540   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622   -0.8153   -0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    0.6314    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    0.2057    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045    1.1951    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5446    2.4651    0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2231   -2.7180   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957   -3.3895    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968   -3.3035   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -3.0732   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997   -2.3286   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    2.2102    0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    2.7618    0.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    2.7831    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383    3.0543    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    5.1749    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    4.8325    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    4.1075   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    4.7867   -2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    2.3575   -1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6663    2.6032    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903    3.5030   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    4.3205    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -4.0764   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380   -3.7518   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -4.2437    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -5.6465    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501   -3.1447    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -2.9852    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9609   -1.1590   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906   -2.4013   -2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -3.6012   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717   -1.9070   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.6889    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770    1.0260    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7679    1.2171   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1379    2.5077    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  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
 11 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
 26 27  1  0
 20 28  2  0
 28 29  1  0
 29 30  2  0
  6 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 32  3  1  0
 30  7  1  0
 29 10  1  0
 17 12  1  0
 26 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  8 40  1  0
  9 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 18 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
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 27 59  1  0
 27 60  1  0
 27 61  1  0
 31 62  1  0
 33 63  1  0
 33 64  1  0
 34 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₁N₅O₄

Average Molecular Weight

465.554

Monoisotopic Molecular Weight

465.237604498

IUPAC Name

{5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl}methanol

Traditional Name

{5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl}methanol

CAS Registry Number

Not Available

SMILES

COC1=C(CO)C=C(C=C1)C1=NC2=C(C=C1)C(=NC(=N2)N1CCOCC1C)N1CCOCC1C

InChI Identifier

InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3

InChI Key

KVLFRAWTRWDEDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

2-phenylpyridine
Pyrido[2,3-d]pyrimidine
Pyridopyrimidine
Phenoxy compound
Anisole
Phenol ether
Benzyl alcohol
Methoxybenzene
Dialkylarylamine
Alkyl aryl ether
Aminopyrimidine
Monocyclic benzene moiety
Oxazinane
Benzenoid
Morpholine
Pyrimidine
Imidolactam
Heteroaromatic compound
Tertiary amine
Oxacycle
Azacycle
Dialkyl ether
Ether
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Aromatic alcohol
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	2.87	ALOGPS
logP	3.53	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.59	ChemAxon
pKa (Strongest Basic)	2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.36 m³·mol⁻¹	ChemAxon
Polarizability	51.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	215.113	30932474
DeepCCS	[M-H]-	212.717	30932474
DeepCCS	[M-2H]-	245.694	30932474
DeepCCS	[M+Na]+	221.025	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol	COC1=C(CO)C=C(C=C1)C1=NC2=C(C=C1)C(=NC(=N2)N1CCOCC1C)N1CCOCC1C	4203.1	Standard polar	33892256
[5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol	COC1=C(CO)C=C(C=C1)C1=NC2=C(C=C1)C(=NC(=N2)N1CCOCC1C)N1CCOCC1C	3854.2	Standard non polar	33892256
[5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol	COC1=C(CO)C=C(C=C1)C1=NC2=C(C=C1)C(=NC(=N2)N1CCOCC1C)N1CCOCC1C	4391.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fe0-0004900000-9a775ae7e5257d72ba49	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - [5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol 10V, Negative-QTOF	splash10-03di-0000900000-7e9db239361254b9a8de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol 20V, Negative-QTOF	splash10-0f89-0001900000-68fdee863c8ea4871899	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol 40V, Negative-QTOF	splash10-01q1-1009700000-b9fbbaa82cb0fb162293	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol 10V, Positive-QTOF	splash10-014j-0000900000-1df15f074c68322a6146	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol 20V, Positive-QTOF	splash10-0002-0000900000-6c71fbf586ce16888481	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol 40V, Positive-QTOF	splash10-052f-0005900000-489a23b9caea97190cc4	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28655423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44200436

PDB ID

Not Available

ChEBI ID

Not Available

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 [5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol (HMDB0248789)

MOL for HMDB0248789 ([5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol)

3D MOL for HMDB0248789 ([5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol)

3D SDF for HMDB0248789 ([5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol)

3D-SDF for HMDB0248789 ([5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol)

PDB for HMDB0248789 ([5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol)

3D PDB for HMDB0248789 ([5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol)

SMILES for HMDB0248789 ([5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol)

INCHI for HMDB0248789 ([5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol)

Structure for HMDB0248789 ([5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol)

3D Structure for HMDB0248789 ([5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra