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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:20:39 UTC

Update Date

2021-09-26 23:11:30 UTC

HMDB ID

HMDB0256084

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Palbociclib

Description

Palbociclib, also known as IBRANCE or PD 0332991, belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring. Based on a literature review a significant number of articles have been published on Palbociclib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Palbociclib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Palbociclib 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 05041407062D          

 33 37  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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   -0.4125    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
   -4.2868    0.8250    0.0000 N   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   -0.4125    0.0000 N   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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
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 31 22  1  0  0  0  0
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 32 16  2  0  0  0  0
 33 23  2  0  0  0  0
M  END

HMDB0256084
     RDKit          3D
Palbociclib
 62 66  0  0  0  0  0  0  0  0999 V2000
   -6.1823   -1.7506   -2.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460   -2.2855   -1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1090   -3.3454   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -1.5563   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -1.8661   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2753   -1.1596   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540   -1.4671   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -0.7669   -0.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    0.2070    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    0.9106    1.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1627    1.3521    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    1.1113    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    0.1394    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469   -0.1399    0.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    0.6307    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275    0.4376    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5708    0.0455   -1.0556 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875   -1.2830   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -1.1760   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431   -0.5441   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -0.3063    0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    0.4679    0.8673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -0.1768    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3610    1.1840    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 61  1  0
 31 62  1  0
M  END


  Mrv0541 05041407062D          

 33 37  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 N   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
    0.0000   -1.6500    0.0000 N   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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 33 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256084

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)

> <INCHI_KEY>
AHJRHEGDXFFMBM-UHFFFAOYSA-N

> <FORMULA>
C24H29N7O2

> <MOLECULAR_WEIGHT>
447.5328

> <EXACT_MASS>
447.238273207

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
49.687855091983565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.770733063666668

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.372916385385718

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.338534363912457

> <JCHEM_PKA_STRONGEST_BASIC>
8.864403481036337

> <JCHEM_POLAR_SURFACE_AREA>
103.35

> <JCHEM_REFRACTIVITY>
127.4663

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256084
     RDKit          3D
Palbociclib
 62 66  0  0  0  0  0  0  0  0999 V2000
   -6.1823   -1.7506   -2.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460   -2.2855   -1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1090   -3.3454   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -1.5563   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -1.8661   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -2.9236   -2.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -1.1596   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540   -1.4671   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -0.7669   -0.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    0.2070    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    0.9106    1.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    0.6432    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.3521    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    1.1113    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    0.1394    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469   -0.1399    0.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    0.6307    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275    0.4376    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5708    0.0455   -1.0556 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875   -1.2830   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -1.1760   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431   -0.5441   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -0.3063    0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    0.4679    0.8673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -0.1768    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792    0.1401    0.5961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    1.1661    1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3610    1.1840    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582    2.2110    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664    2.7929    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    2.5641    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -0.5636   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0070   -0.3113    0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196   -2.5868   -3.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9396   -0.9509   -2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737   -1.2585   -3.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -2.4147   -3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946   -3.6641   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -3.4452   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -2.2383   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    1.6496    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    2.1182    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    1.6807    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    0.3588    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276    1.7234    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815   -0.3296    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2297    1.3678    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5347   -0.0230   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0580   -1.6716   -2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -1.9844   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858   -0.8964   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108   -2.1558   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -1.3206   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    1.1676    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8519    0.2082    2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    1.5687    3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2427    1.8475    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495    3.0987    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7298    2.3353   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    3.8830    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095    2.6481    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    3.2732    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 26 32  1  0
 32 33  2  0
 32  4  1  0
 25  7  1  0
 31 27  1  0
 23 12  1  0
 21 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   17                                                       
CONECT    6    4   17                                                       
CONECT    7    8   18                                                       
CONECT    8    7   20                                                       
CONECT    9   11   25                                                       
CONECT   10   12   25                                                       
CONECT   11    9   30                                                       
CONECT   12   10   30                                                       
CONECT   13   18   26                                                       
CONECT   14   19   27                                                       
CONECT   15    1   19   21                                                  
CONECT   16    2   21   32                                                  
CONECT   17    5    6   31                                                  
CONECT   18    7   13   30                                                  
CONECT   19   14   15   22                                                  
CONECT   20    8   26   28                                                  
CONECT   21   15   16   23                                                  
CONECT   22   19   29   31                                                  
CONECT   23   21   31   33                                                  
CONECT   24   27   28   29                                                  
CONECT   25    9   10                                                       
CONECT   26   13   20                                                       
CONECT   27   14   24                                                       
CONECT   28   20   24                                                       
CONECT   29   22   24                                                       
CONECT   30   11   12   18                                                  
CONECT   31   17   22   23                                                  
CONECT   32   16                                                            
CONECT   33   23                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0256084
HETATM    1  C1  UNL     1      -6.182  -1.751  -2.894  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.646  -2.286  -1.613  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.109  -3.345  -1.094  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.561  -1.556  -0.956  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.272  -1.866  -1.258  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.898  -2.924  -2.237  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.275  -1.160  -0.621  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.954  -1.467  -0.922  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.002  -0.767  -0.290  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.269   0.207   0.610  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.788   0.911   1.244  1.00  0.00           N  
HETATM   12  C9  UNL     1       2.158   0.643   0.980  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.163   1.352   1.619  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.494   1.111   1.380  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.877   0.139   0.480  1.00  0.00           C  
HETATM   16  N3  UNL     1       6.247  -0.140   0.205  1.00  0.00           N  
HETATM   17  C13 UNL     1       7.249   0.631   0.901  1.00  0.00           C  
HETATM   18  C14 UNL     1       8.628   0.438   0.338  1.00  0.00           C  
HETATM   19  N4  UNL     1       8.571   0.046  -1.056  1.00  0.00           N  
HETATM   20  C15 UNL     1       7.988  -1.283  -1.097  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.539  -1.176  -0.753  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.843  -0.544  -0.135  1.00  0.00           C  
HETATM   23  N5  UNL     1       2.544  -0.306   0.101  1.00  0.00           N  
HETATM   24  N6  UNL     1      -1.560   0.468   0.867  1.00  0.00           N  
HETATM   25  C18 UNL     1      -2.584  -0.177   0.287  1.00  0.00           C  
HETATM   26  N7  UNL     1      -3.879   0.140   0.596  1.00  0.00           N  
HETATM   27  C19 UNL     1      -4.101   1.166   1.542  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.361   1.184   2.293  1.00  0.00           C  
HETATM   29  C21 UNL     1      -6.258   2.211   1.657  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.466   2.793   0.485  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.058   2.564   0.920  1.00  0.00           C  
HETATM   32  C24 UNL     1      -4.823  -0.564  -0.039  1.00  0.00           C  
HETATM   33  O2  UNL     1      -6.007  -0.311   0.209  1.00  0.00           O  
HETATM   34  H1  UNL     1      -6.620  -2.587  -3.492  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.940  -0.951  -2.718  1.00  0.00           H  
HETATM   36  H3  UNL     1      -5.374  -1.259  -3.489  1.00  0.00           H  
HETATM   37  H4  UNL     1      -2.379  -2.415  -3.072  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.195  -3.664  -1.786  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.822  -3.445  -2.541  1.00  0.00           H  
HETATM   40  H7  UNL     1      -0.737  -2.238  -1.634  1.00  0.00           H  
HETATM   41  H8  UNL     1       0.553   1.650   1.927  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.834   2.118   2.329  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.253   1.681   1.894  1.00  0.00           H  
HETATM   44  H11 UNL     1       7.307   0.359   1.994  1.00  0.00           H  
HETATM   45  H12 UNL     1       7.028   1.723   0.874  1.00  0.00           H  
HETATM   46  H13 UNL     1       9.182  -0.330   0.933  1.00  0.00           H  
HETATM   47  H14 UNL     1       9.230   1.368   0.392  1.00  0.00           H  
HETATM   48  H15 UNL     1       9.535  -0.023  -1.427  1.00  0.00           H  
HETATM   49  H16 UNL     1       8.058  -1.672  -2.139  1.00  0.00           H  
HETATM   50  H17 UNL     1       8.479  -1.984  -0.397  1.00  0.00           H  
HETATM   51  H18 UNL     1       5.986  -0.896  -1.694  1.00  0.00           H  
HETATM   52  H19 UNL     1       6.111  -2.156  -0.432  1.00  0.00           H  
HETATM   53  H20 UNL     1       4.154  -1.321  -0.854  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.229   1.168   2.265  1.00  0.00           H  
HETATM   55  H22 UNL     1      -5.852   0.208   2.471  1.00  0.00           H  
HETATM   56  H23 UNL     1      -5.151   1.569   3.338  1.00  0.00           H  
HETATM   57  H24 UNL     1      -7.243   1.847   1.368  1.00  0.00           H  
HETATM   58  H25 UNL     1      -6.450   3.099   2.330  1.00  0.00           H  
HETATM   59  H26 UNL     1      -5.730   2.335  -0.472  1.00  0.00           H  
HETATM   60  H27 UNL     1      -5.642   3.883   0.379  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.310   2.648   0.134  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.858   3.273   1.770  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3    4
CONECT    4    5    5   32
CONECT    5    6    7
CONECT    6   37   38   39
CONECT    7    8    8   25
CONECT    8    9   40
CONECT    9   10   10
CONECT   10   11   24
CONECT   11   12   41
CONECT   12   13   13   23
CONECT   13   14   42
CONECT   14   15   15   43
CONECT   15   16   22
CONECT   16   17   21
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20   48
CONECT   20   21   49   50
CONECT   21   51   52
CONECT   22   23   23   53
CONECT   24   25   25
CONECT   25   26
CONECT   26   27   32
CONECT   27   28   31   54
CONECT   28   29   55   56
CONECT   29   30   57   58
CONECT   30   31   59   60
CONECT   31   61   62
CONECT   32   33   33
END

HMDB0256084
     RDKit          3D
Palbociclib
 62 66  0  0  0  0  0  0  0  0999 V2000
   -6.1823   -1.7506   -2.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6460   -2.2855   -1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1090   -3.3454   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615   -1.5563   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2721   -1.8661   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -2.9236   -2.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -1.1596   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540   -1.4671   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -0.7669   -0.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    0.2070    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    0.9106    1.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    0.6432    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.3521    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    1.1113    1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    0.1394    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469   -0.1399    0.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    0.6307    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275    0.4376    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5708    0.0455   -1.0556 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875   -1.2830   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5393   -1.1760   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431   -0.5441   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441   -0.3063    0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    0.4679    0.8673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -0.1768    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792    0.1401    0.5961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    1.1661    1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3610    1.1840    2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582    2.2110    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664    2.7929    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    2.5641    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8233   -0.5636   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0070   -0.3113    0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6196   -2.5868   -3.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9396   -0.9509   -2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737   -1.2585   -3.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -2.4147   -3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946   -3.6641   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -3.4452   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -2.2383   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    1.6496    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    2.1182    2.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    1.6807    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    0.3588    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0276    1.7234    0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815   -0.3296    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2297    1.3678    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5347   -0.0230   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0580   -1.6716   -2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -1.9844   -0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858   -0.8964   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108   -2.1558   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540   -1.3206   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294    1.1676    2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8519    0.2082    2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    1.5687    3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2427    1.8475    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495    3.0987    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7298    2.3353   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    3.8830    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095    2.6481    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    3.2732    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 26 32  1  0
 32 33  2  0
 32  4  1  0
 25  7  1  0
 31 27  1  0
 23 12  1  0
 21 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-ylpyridin-2-ylamino)-8H-pyrido(2,3-D)pyrimidin-7-one	ChEBI
IBRANCE	ChEBI
PD 0332991	ChEBI
PD 332991	ChEBI
PD-0332991	ChEBI
PD0332991	ChEBI
UNII-g9Zf61le7g	ChEBI

Chemical Formula

C₂₄H₂₉N₇O₂

Average Molecular Weight

447.5328

Monoisotopic Molecular Weight

447.238273207

IUPAC Name

6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one

Traditional Name

6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7-one

CAS Registry Number

Not Available

SMILES

CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O

InChI Identifier

InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)

InChI Key

AHJRHEGDXFFMBM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Pyridinylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Pyridinylpiperazine
Pyridopyrimidine
Pyrido[2,3-d]pyrimidine
Tertiary aliphatic/aromatic amine
Aryl ketone
Aryl alkyl ketone
Dialkylarylamine
Aminopyrimidine
Aminopyridine
Methylpyridine
Pyridinone
Pyrimidine
Imidolactam
Pyridine
Vinylogous amide
Heteroaromatic compound
Ketone
Lactam
Tertiary amine
Secondary aliphatic amine
Azacycle
Secondary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

piperidines (CHEBI:85993 )
tertiary amino compound (CHEBI:85993 )
secondary amino compound (CHEBI:85993 )
ring assembly (CHEBI:85993 )
aromatic ketone (CHEBI:85993 )
cyclopentanes (CHEBI:85993 )
pyridopyrimidine (CHEBI:85993 )
aminopyridine (CHEBI:85993 )

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	2.12	ALOGPS
logP	2.77	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.34	ChemAxon
pKa (Strongest Basic)	8.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.35 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.47 m³·mol⁻¹	ChemAxon
Polarizability	49.69 Å³	ChemAxon
Number of Rings	5	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]+	207.447	30932474
DeepCCS	[M-H]-	205.089	30932474
DeepCCS	[M-2H]-	238.961	30932474
DeepCCS	[M+Na]+	214.146	30932474
AllCCS	[M+H]+	206.3	32859911
AllCCS	[M+H-H2O]+	204.3	32859911
AllCCS	[M+NH4]+	208.2	32859911
AllCCS	[M+Na]+	208.7	32859911
AllCCS	[M-H]-	199.4	32859911
AllCCS	[M+Na-2H]-	200.1	32859911
AllCCS	[M+HCOO]-	201.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Palbociclib	CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O	4499.8	Standard polar	33892256
Palbociclib	CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O	4004.1	Standard non polar	33892256
Palbociclib	CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O	4597.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Palbociclib,1TMS,isomer #1	CC(=O)C1=C(C)C2=CN=C(N(C3=CC=C(N4CCNCC4)C=N3)[Si](C)(C)C)N=C2N(C2CCCC2)C1=O	4127.6	Semi standard non polar	33892256
Palbociclib,1TMS,isomer #1	CC(=O)C1=C(C)C2=CN=C(N(C3=CC=C(N4CCNCC4)C=N3)[Si](C)(C)C)N=C2N(C2CCCC2)C1=O	3787.9	Standard non polar	33892256
Palbociclib,1TMS,isomer #1	CC(=O)C1=C(C)C2=CN=C(N(C3=CC=C(N4CCNCC4)C=N3)[Si](C)(C)C)N=C2N(C2CCCC2)C1=O	5404.2	Standard polar	33892256
Palbociclib,1TMS,isomer #2	CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN([Si](C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O	4400.1	Semi standard non polar	33892256
Palbociclib,1TMS,isomer #2	CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN([Si](C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O	4027.9	Standard non polar	33892256
Palbociclib,1TMS,isomer #2	CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN([Si](C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O	5861.4	Standard polar	33892256
Palbociclib,2TMS,isomer #1	CC(=O)C1=C(C)C2=CN=C(N(C3=CC=C(N4CCN([Si](C)(C)C)CC4)C=N3)[Si](C)(C)C)N=C2N(C2CCCC2)C1=O	4174.0	Semi standard non polar	33892256
Palbociclib,2TMS,isomer #1	CC(=O)C1=C(C)C2=CN=C(N(C3=CC=C(N4CCN([Si](C)(C)C)CC4)C=N3)[Si](C)(C)C)N=C2N(C2CCCC2)C1=O	3950.7	Standard non polar	33892256
Palbociclib,2TMS,isomer #1	CC(=O)C1=C(C)C2=CN=C(N(C3=CC=C(N4CCN([Si](C)(C)C)CC4)C=N3)[Si](C)(C)C)N=C2N(C2CCCC2)C1=O	5267.1	Standard polar	33892256
Palbociclib,1TBDMS,isomer #1	CC(=O)C1=C(C)C2=CN=C(N(C3=CC=C(N4CCNCC4)C=N3)[Si](C)(C)C(C)(C)C)N=C2N(C2CCCC2)C1=O	4307.9	Semi standard non polar	33892256
Palbociclib,1TBDMS,isomer #1	CC(=O)C1=C(C)C2=CN=C(N(C3=CC=C(N4CCNCC4)C=N3)[Si](C)(C)C(C)(C)C)N=C2N(C2CCCC2)C1=O	3979.1	Standard non polar	33892256
Palbociclib,1TBDMS,isomer #1	CC(=O)C1=C(C)C2=CN=C(N(C3=CC=C(N4CCNCC4)C=N3)[Si](C)(C)C(C)(C)C)N=C2N(C2CCCC2)C1=O	5428.3	Standard polar	33892256
Palbociclib,1TBDMS,isomer #2	CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O	4618.3	Semi standard non polar	33892256
Palbociclib,1TBDMS,isomer #2	CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O	4227.0	Standard non polar	33892256
Palbociclib,1TBDMS,isomer #2	CC(=O)C1=C(C)C2=CN=C(NC3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)C=N3)N=C2N(C2CCCC2)C1=O	5993.6	Standard polar	33892256
Palbociclib,2TBDMS,isomer #1	CC(=O)C1=C(C)C2=CN=C(N(C3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)C=N3)[Si](C)(C)C(C)(C)C)N=C2N(C2CCCC2)C1=O	4545.7	Semi standard non polar	33892256
Palbociclib,2TBDMS,isomer #1	CC(=O)C1=C(C)C2=CN=C(N(C3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)C=N3)[Si](C)(C)C(C)(C)C)N=C2N(C2CCCC2)C1=O	4337.4	Standard non polar	33892256
Palbociclib,2TBDMS,isomer #1	CC(=O)C1=C(C)C2=CN=C(N(C3=CC=C(N4CCN([Si](C)(C)C(C)(C)C)CC4)C=N3)[Si](C)(C)C(C)(C)C)N=C2N(C2CCCC2)C1=O	5333.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Palbociclib GC-MS (Non-derivatized) - 70eV, Positive	splash10-017l-4373900000-d8777e56f1e80dd116f6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Palbociclib 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 - Palbociclib 10V, Positive-QTOF	splash10-0002-0131900000-d8104628a3d919530b45	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palbociclib 20V, Positive-QTOF	splash10-01p9-1195200000-43205b39dd1f69b87490	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palbociclib 40V, Positive-QTOF	splash10-03xu-9353000000-50af86b0dc494ed826ce	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palbociclib 10V, Negative-QTOF	splash10-0002-0001900000-42dd64d91a4d9b0a0f71	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palbociclib 20V, Negative-QTOF	splash10-002s-1294600000-821079e33e0c3011dcbe	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palbociclib 40V, Negative-QTOF	splash10-0006-9578100000-af67ee01ae46d734a2fa	2017-07-26	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

DB09073

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4487437

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Palbociclib

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

85993

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 Palbociclib (HMDB0256084)

MOL for HMDB0256084 (Palbociclib)

3D MOL for HMDB0256084 (Palbociclib)

3D SDF for HMDB0256084 (Palbociclib)

3D-SDF for HMDB0256084 (Palbociclib)

PDB for HMDB0256084 (Palbociclib)

3D PDB for HMDB0256084 (Palbociclib)

SMILES for HMDB0256084 (Palbociclib)

INCHI for HMDB0256084 (Palbociclib)

Structure for HMDB0256084 (Palbociclib)

3D Structure for HMDB0256084 (Palbociclib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra