1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide

C23H15ClN8O — CID 134372858

IUPAC1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide
SMILESCc1nc2c(C(N)=O)cc(-c3ncnc4nc[nH]c34)cc2n1-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C23H15ClN8O/c1-11-31-20-14(22(25)33)7-12(18-21-23(29-9-27-18)30-10-28-21)8-17(20)32(11)16-5-6-26-19-13(16)3-2-4-15(19)24/h2-10H,1H3,(H2,25,33)(H,27,28,29,30)
InChIKeyAKGRQDKRCYUXEV-UHFFFAOYSA-N
MW454.88 g/mol
LogP3.97
Rot. Bonds3

About 1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide

1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide (PubChem CID 134372858) has the molecular formula C23H15ClN8O and a molecular weight of 454.88 g/mol. Its IUPAC name is 1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide
PubChem CID134372858
Molecular FormulaC23H15ClN8O
Molecular Weight454.88 g/mol
Exact Mass454.11
IUPAC Name1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide
SMILESCc1nc2c(C(N)=O)cc(-c3ncnc4nc[nH]c34)cc2n1-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C23H15ClN8O/c1-11-31-20-14(22(25)33)7-12(18-21-23(29-9-27-18)30-10-28-21)8-17(20)32(11)16-5-6-26-19-13(16)3-2-4-15(19)24/h2-10H,1H3,(H2,25,33)(H,27,28,29,30)
InChIKeyAKGRQDKRCYUXEV-UHFFFAOYSA-N
XLogP3.97
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.88
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide?
The IUPAC name of 1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide (CID 134372858) is 1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide.
What is the SMILES notation for 1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide?
The canonical SMILES for 1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide is Cc1nc2c(C(N)=O)cc(-c3ncnc4nc[nH]c34)cc2n1-c1ccnc2c(Cl)cccc12.
What is the InChIKey of 1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide?
The InChIKey is AKGRQDKRCYUXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN8O/c1-11-31-20-14(22(25)33)7-12(18-21-23(29-9-27-18)30-10-28-21)8-17(20)32(11)16-5-6-26-19-13(16)3-2-4-15(19)24/h2-10H,1H3,(H2,25,33)(H,27,28,29,30).
What are the key properties of 1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide?
1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide has a molecular weight of 454.88 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloroquinolin-4-yl)-2-methyl-6-(7H-purin-6-yl)benzimidazole-4-carboxamide is sourced from PubChem (CID 134372858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).