2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile

C27H30N8O2 — CID 142202364

IUPAC2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile
SMILESCN1c2nc(N3CCC[C@@H](N)C3)n(CC3=CCCC=C3C#N)c2C(=O)N(Cc2ccccc2C#N)C1O
InChIInChI=1S/C27H30N8O2/c1-32-24-23(25(36)35(27(32)37)16-21-10-5-3-8-19(21)14-29)34(15-20-9-4-2-7-18(20)13-28)26(31-24)33-12-6-11-22(30)17-33/h3,5,7-10,22,27,37H,2,4,6,11-12,15-17,30H2,1H3/t22-,27?/m1/s1
InChIKeyDNEZEMIWRDDZBI-XVPAFAEQSA-N
MW498.59 g/mol
LogP2.22
Rot. Bonds5

About 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile

2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile (PubChem CID 142202364) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile
PubChem CID142202364
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile
SMILESCN1c2nc(N3CCC[C@@H](N)C3)n(CC3=CCCC=C3C#N)c2C(=O)N(Cc2ccccc2C#N)C1O
InChIInChI=1S/C27H30N8O2/c1-32-24-23(25(36)35(27(32)37)16-21-10-5-3-8-19(21)14-29)34(15-20-9-4-2-7-18(20)13-28)26(31-24)33-12-6-11-22(30)17-33/h3,5,7-10,22,27,37H,2,4,6,11-12,15-17,30H2,1H3/t22-,27?/m1/s1
InChIKeyDNEZEMIWRDDZBI-XVPAFAEQSA-N
XLogP2.22
TPSA138.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-[(3R)-3-aminopiperidin-1-yl]-2-hydroxy-3-methyl-4-oxo-2H-pyrimidin-1-yl]methyl]benzonitrile
CID 163841998
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2H-purin-6-one
CID 126670018
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-2-hydroxy-3-methyl-1-(quinazolin-2-ylmethyl)-2H-purin-6-one
CID 126669826
2-[[2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 11348315
2-[[2-(3-aminopiperidin-1-yl)-4,5-dimethyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68625482
2-[[2-(3-aminopiperidin-1-yl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]benzonitrile
CID 21054401
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[2-[(3R)-3-aminopiperidin-1-yl]-6-(methylamino)-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile
CID 71585260
2-[[5-(3-aminopiperidin-1-yl)-1-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl]methyl]benzonitrile
CID 68638473
6-[[6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonitrile
CID 76974260
2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
CID 11487504
2-[[2-[(3R)-3-aminopiperidin-1-yl]-3-ethyl-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-5-yl]methyl]benzonitrile
CID 71056101

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile (CID 142202364) is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile is CN1c2nc(N3CCC[C@@H](N)C3)n(CC3=CCCC=C3C#N)c2C(=O)N(Cc2ccccc2C#N)C1O.
What is the InChIKey of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile?
The InChIKey is DNEZEMIWRDDZBI-XVPAFAEQSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-32-24-23(25(36)35(27(32)37)16-21-10-5-3-8-19(21)14-29)34(15-20-9-4-2-7-18(20)13-28)26(31-24)33-12-6-11-22(30)17-33/h3,5,7-10,22,27,37H,2,4,6,11-12,15-17,30H2,1H3/t22-,27?/m1/s1.
What are the key properties of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile?
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile has a molecular weight of 498.59 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(6-cyanocyclohexa-1,5-dien-1-yl)methyl]-2-hydroxy-3-methyl-6-oxo-2H-purin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 142202364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).