purvalanol A   Click here for help

GtoPdb Ligand ID: 6030

Synonyms: AC1L1JD0 | IN1131 | L-745,870
Compound class: Synthetic organic
Comment: Purvalanol A is a cyclin-dependent kinase (CDK) inhibitor [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 87.89
Molecular weight 388.18
XLogP 4.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC(C(C)C)Nc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C
Isomeric SMILES OCC(C(C)C)Nc1nc(Nc2cccc(c2)Cl)c2c(n1)n(cn2)C(C)C
InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)
InChI Key PMXCMJLOPOFPBT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol
Synonyms Click here for help
AC1L1JD0 | IN1131 | L-745,870
Database Links Click here for help
CAS Registry No. 212844-53-6
GtoPdb PubChem SID 178102652
PubChem CID 4987
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