2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile

C27H28ClN7O2 — CID 59106883

IUPAC2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile
SMILESCn1c(=O)n(Cc2ccccc2C#N)c(=O)c2c1nc(NC1CCCCC1N)n2Cc1ccccc1Cl
InChIInChI=1S/C27H28ClN7O2/c1-33-24-23(25(36)35(27(33)37)15-18-9-3-2-8-17(18)14-29)34(16-19-10-4-5-11-20(19)28)26(32-24)31-22-13-7-6-12-21(22)30/h2-5,8-11,21-22H,6-7,12-13,15-16,30H2,1H3,(H,31,32)
InChIKeyNOGGBNJJPGTODE-UHFFFAOYSA-N
MW518.02 g/mol
LogP3.20
Rot. Bonds6

About 2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile

2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile (PubChem CID 59106883) has the molecular formula C27H28ClN7O2 and a molecular weight of 518.02 g/mol. Its IUPAC name is 2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile
PubChem CID59106883
Molecular FormulaC27H28ClN7O2
Molecular Weight518.02 g/mol
Exact Mass517.20
IUPAC Name2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile
SMILESCn1c(=O)n(Cc2ccccc2C#N)c(=O)c2c1nc(NC1CCCCC1N)n2Cc1ccccc1Cl
InChIInChI=1S/C27H28ClN7O2/c1-33-24-23(25(36)35(27(33)37)15-18-9-3-2-8-17(18)14-29)34(16-19-10-4-5-11-20(19)28)26(32-24)31-22-13-7-6-12-21(22)30/h2-5,8-11,21-22H,6-7,12-13,15-16,30H2,1H3,(H,31,32)
InChIKeyNOGGBNJJPGTODE-UHFFFAOYSA-N
XLogP3.20
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile (CID 59106883) is 2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile is Cn1c(=O)n(Cc2ccccc2C#N)c(=O)c2c1nc(NC1CCCCC1N)n2Cc1ccccc1Cl.
What is the InChIKey of 2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile?
The InChIKey is NOGGBNJJPGTODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O2/c1-33-24-23(25(36)35(27(33)37)15-18-9-3-2-8-17(18)14-29)34(16-19-10-4-5-11-20(19)28)26(32-24)31-22-13-7-6-12-21(22)30/h2-5,8-11,21-22H,6-7,12-13,15-16,30H2,1H3,(H,31,32).
What are the key properties of 2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile?
2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile has a molecular weight of 518.02 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 59106883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).