2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

C29H20ClN5 — CID 3798098

IUPAC2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccc(Cl)cc2)c(Nc2ccc3ncccc3c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C29H20ClN5/c1-18-23(15-19-8-10-21(30)11-9-19)28(33-22-12-13-25-20(16-22)5-4-14-32-25)35-27-7-3-2-6-26(27)34-29(35)24(18)17-31/h2-14,16,33H,15H2,1H3
InChIKeyYPLSVGLEIKVSEQ-UHFFFAOYSA-N
MW473.97 g/mol
LogP7.20
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3798098) has the molecular formula C29H20ClN5 and a molecular weight of 473.97 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3798098
Molecular FormulaC29H20ClN5
Molecular Weight473.97 g/mol
Exact Mass473.14
IUPAC Name2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(Cc2ccc(Cl)cc2)c(Nc2ccc3ncccc3c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C29H20ClN5/c1-18-23(15-19-8-10-21(30)11-9-19)28(33-22-12-13-25-20(16-22)5-4-14-32-25)35-27-7-3-2-6-26(27)34-29(35)24(18)17-31/h2-14,16,33H,15H2,1H3
InChIKeyYPLSVGLEIKVSEQ-UHFFFAOYSA-N
XLogP7.20
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.97
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3497666
2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4991687
2-[(4-chlorophenyl)methyl]-1-[3-(diethylamino)propylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5202621
2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3507775
3-methyl-2-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3914624
2-(2-cyanoethyl)-3-methyl-1-(4-methylanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5121090
2-benzyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3114207
2-benzyl-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 989046
2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3617982
2-ethyl-3-methyl-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 6220193
2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5059052
2-[(2-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259264

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3798098) is 2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(Cc2ccc(Cl)cc2)c(Nc2ccc3ncccc3c2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is YPLSVGLEIKVSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN5/c1-18-23(15-19-8-10-21(30)11-9-19)28(33-22-12-13-25-20(16-22)5-4-14-32-25)35-27-7-3-2-6-26(27)34-29(35)24(18)17-31/h2-14,16,33H,15H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 473.97 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3798098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).