1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide

C22H17ClN8O — CID 134373030

IUPAC1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide
SMILESCc1nc2c(C(N)=O)cc(-c3cc(N)nc(N)n3)cc2n1-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C22H17ClN8O/c1-10-28-20-13(21(25)32)7-11(15-9-18(24)30-22(26)29-15)8-17(20)31(10)16-5-6-27-19-12(16)3-2-4-14(19)23/h2-9H,1H3,(H2,25,32)(H4,24,26,29,30)
InChIKeyOYJYQMNRULNOKL-UHFFFAOYSA-N
MW444.89 g/mol
LogP3.26
Rot. Bonds3

About 1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide

1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide (PubChem CID 134373030) has the molecular formula C22H17ClN8O and a molecular weight of 444.89 g/mol. Its IUPAC name is 1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide
PubChem CID134373030
Molecular FormulaC22H17ClN8O
Molecular Weight444.89 g/mol
Exact Mass444.12
IUPAC Name1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide
SMILESCc1nc2c(C(N)=O)cc(-c3cc(N)nc(N)n3)cc2n1-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C22H17ClN8O/c1-10-28-20-13(21(25)32)7-11(15-9-18(24)30-22(26)29-15)8-17(20)31(10)16-5-6-27-19-12(16)3-2-4-14(19)23/h2-9H,1H3,(H2,25,32)(H4,24,26,29,30)
InChIKeyOYJYQMNRULNOKL-UHFFFAOYSA-N
XLogP3.26
TPSA151.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide?
The IUPAC name of 1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide (CID 134373030) is 1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide.
What is the SMILES notation for 1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide?
The canonical SMILES for 1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide is Cc1nc2c(C(N)=O)cc(-c3cc(N)nc(N)n3)cc2n1-c1ccnc2c(Cl)cccc12.
What is the InChIKey of 1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide?
The InChIKey is OYJYQMNRULNOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN8O/c1-10-28-20-13(21(25)32)7-11(15-9-18(24)30-22(26)29-15)8-17(20)31(10)16-5-6-27-19-12(16)3-2-4-14(19)23/h2-9H,1H3,(H2,25,32)(H4,24,26,29,30).
What are the key properties of 1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide?
1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide has a molecular weight of 444.89 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloroquinolin-4-yl)-6-(2,6-diaminopyrimidin-4-yl)-2-methylbenzimidazole-4-carboxamide is sourced from PubChem (CID 134373030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).