5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one

C31H36N10O — CID 177185301

IUPAC5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCN(CCCN1CCCCCC1)c1ncnc2c1nc(-c1cc3cccnc3[nH]1)n2-c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C31H36N10O/c1-37(14-9-17-40-15-6-4-5-7-16-40)29-26-30(34-20-33-29)41(22-11-12-24-25(19-22)39(3)31(42)38(24)2)28(36-26)23-18-21-10-8-13-32-27(21)35-23/h8,10-13,18-20H,4-7,9,14-17H2,1-3H3,(H,32,35)
InChIKeyKKDBQHLVFFCZAS-UHFFFAOYSA-N
MW564.70 g/mol
LogP4.25
Rot. Bonds7

About 5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one

5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 177185301) has the molecular formula C31H36N10O and a molecular weight of 564.70 g/mol. Its IUPAC name is 5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one
PubChem CID177185301
Molecular FormulaC31H36N10O
Molecular Weight564.70 g/mol
Exact Mass564.31
IUPAC Name5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCN(CCCN1CCCCCC1)c1ncnc2c1nc(-c1cc3cccnc3[nH]1)n2-c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C31H36N10O/c1-37(14-9-17-40-15-6-4-5-7-16-40)29-26-30(34-20-33-29)41(22-11-12-24-25(19-22)39(3)31(42)38(24)2)28(36-26)23-18-21-10-8-13-32-27(21)35-23/h8,10-13,18-20H,4-7,9,14-17H2,1-3H3,(H,32,35)
InChIKeyKKDBQHLVFFCZAS-UHFFFAOYSA-N
XLogP4.25
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.70
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one (CID 177185301) is 5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one is CN(CCCN1CCCCCC1)c1ncnc2c1nc(-c1cc3cccnc3[nH]1)n2-c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is KKDBQHLVFFCZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N10O/c1-37(14-9-17-40-15-6-4-5-7-16-40)29-26-30(34-20-33-29)41(22-11-12-24-25(19-22)39(3)31(42)38(24)2)28(36-26)23-18-21-10-8-13-32-27(21)35-23/h8,10-13,18-20H,4-7,9,14-17H2,1-3H3,(H,32,35).
What are the key properties of 5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one?
5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 564.70 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[3-(azepan-1-yl)propyl-methylamino]-8-(1H-pyrrolo[2,3-b]pyridin-2-yl)purin-9-yl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177185301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).