4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid

C29H22N6O2 — CID 157043847

IUPAC4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid
SMILESCc1cc(Nc2ccc3nc(-c4ccc(Nc5ccnc6ccc(C(=O)O)cc56)cc4)[nH]c3c2)ccn1
InChIInChI=1S/C29H22N6O2/c1-17-14-22(10-12-30-17)32-21-7-9-26-27(16-21)35-28(34-26)18-2-5-20(6-3-18)33-25-11-13-31-24-8-4-19(29(36)37)15-23(24)25/h2-16H,1H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37)
InChIKeyCFRZNPCIAHWUND-UHFFFAOYSA-N
MW486.54 g/mol
LogP6.67
Rot. Bonds6

About 4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid

4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid (PubChem CID 157043847) has the molecular formula C29H22N6O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid
PubChem CID157043847
Molecular FormulaC29H22N6O2
Molecular Weight486.54 g/mol
Exact Mass486.18
IUPAC Name4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid
SMILESCc1cc(Nc2ccc3nc(-c4ccc(Nc5ccnc6ccc(C(=O)O)cc56)cc4)[nH]c3c2)ccn1
InChIInChI=1S/C29H22N6O2/c1-17-14-22(10-12-30-17)32-21-7-9-26-27(16-21)35-28(34-26)18-2-5-20(6-3-18)33-25-11-13-31-24-8-4-19(29(36)37)15-23(24)25/h2-16H,1H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37)
InChIKeyCFRZNPCIAHWUND-UHFFFAOYSA-N
XLogP6.67
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
CID 157043799
N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]acetamide
CID 157043527
6-(3-fluoroazetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]phenyl]quinolin-4-amine
CID 157043355
6-(azetidin-1-yl)-N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]quinolin-4-amine;ethane
CID 157044146
4-N-[2-[4-[(2-methyl-4-pyridinyl)amino]phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine
CID 126676641
N-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]-2-pyridinyl]-6-morpholin-4-ylquinolin-4-amine
CID 166833035
N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]quinolin-4-amine
CID 118710885
4-N-[2-[4-(quinolin-4-ylamino)phenyl]-3H-benzimidazol-5-yl]pyrimidine-2,4-diamine
CID 126649657
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
6-N,6-N-dimethyl-4-N-[4-[6-[(2-methyl-4-pyridinyl)methyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]quinoline-4,6-diamine
CID 174087050
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
2-pyridin-4-yl-3H-benzimidazole-5-carboxylic acid
CID 2771800

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid?
The IUPAC name of 4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid (CID 157043847) is 4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid.
What is the SMILES notation for 4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid?
The canonical SMILES for 4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid is Cc1cc(Nc2ccc3nc(-c4ccc(Nc5ccnc6ccc(C(=O)O)cc56)cc4)[nH]c3c2)ccn1.
What is the InChIKey of 4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid?
The InChIKey is CFRZNPCIAHWUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O2/c1-17-14-22(10-12-30-17)32-21-7-9-26-27(16-21)35-28(34-26)18-2-5-20(6-3-18)33-25-11-13-31-24-8-4-19(29(36)37)15-23(24)25/h2-16H,1H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37).
What are the key properties of 4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid?
4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid has a molecular weight of 486.54 g/mol, XLogP of 6.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[(2-methyl-4-pyridinyl)amino]-1H-benzimidazol-2-yl]anilino]quinoline-6-carboxylic acid is sourced from PubChem (CID 157043847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).