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

C22H16ClN7O — CID 134373029

IUPAC6-(6-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide
SMILESCc1nc2c(C(N)=O)cc(-c3cc(N)ncn3)cc2n1-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C22H16ClN7O/c1-11-29-21-14(22(25)31)7-12(16-9-19(24)28-10-27-16)8-18(21)30(11)17-5-6-26-20-13(17)3-2-4-15(20)23/h2-10H,1H3,(H2,25,31)(H2,24,27,28)
InChIKeySUCUHDZEGGDYTK-UHFFFAOYSA-N
MW429.87 g/mol
LogP3.67
Rot. Bonds3

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

6-(6-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide (PubChem CID 134373029) has the molecular formula C22H16ClN7O and a molecular weight of 429.87 g/mol. Its IUPAC name is 6-(6-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-(6-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide
PubChem CID134373029
Molecular FormulaC22H16ClN7O
Molecular Weight429.87 g/mol
Exact Mass429.11
IUPAC Name6-(6-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide
SMILESCc1nc2c(C(N)=O)cc(-c3cc(N)ncn3)cc2n1-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C22H16ClN7O/c1-11-29-21-14(22(25)31)7-12(16-9-19(24)28-10-27-16)8-18(21)30(11)17-5-6-26-20-13(17)3-2-4-15(20)23/h2-10H,1H3,(H2,25,31)(H2,24,27,28)
InChIKeySUCUHDZEGGDYTK-UHFFFAOYSA-N
XLogP3.67
TPSA125.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(6-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide?
The IUPAC name of 6-(6-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide (CID 134373029) is 6-(6-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide.
What is the SMILES notation for 6-(6-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide?
The canonical SMILES for 6-(6-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide is Cc1nc2c(C(N)=O)cc(-c3cc(N)ncn3)cc2n1-c1ccnc2c(Cl)cccc12.
What is the InChIKey of 6-(6-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide?
The InChIKey is SUCUHDZEGGDYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN7O/c1-11-29-21-14(22(25)31)7-12(16-9-19(24)28-10-27-16)8-18(21)30(11)17-5-6-26-20-13(17)3-2-4-15(20)23/h2-10H,1H3,(H2,25,31)(H2,24,27,28).
What are the key properties of 6-(6-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide?
6-(6-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide has a molecular weight of 429.87 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-aminopyrimidin-4-yl)-1-(8-chloroquinolin-4-yl)-2-methylbenzimidazole-4-carboxamide is sourced from PubChem (CID 134373029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).