6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid

C26H23N7O5 — CID 71611364

IUPAC6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid
SMILESCCn1cnc2cc(Nc3c(C(N)=O)cnc4cc(-c5cnc(OC)nc5OC)ccc34)cc(C(=O)O)c21
InChIInChI=1S/C26H23N7O5/c1-4-33-12-30-20-9-14(8-16(22(20)33)25(35)36)31-21-15-6-5-13(7-19(15)28-11-18(21)23(27)34)17-10-29-26(38-3)32-24(17)37-2/h5-12H,4H2,1-3H3,(H2,27,34)(H,28,31)(H,35,36)
InChIKeyXXUTWQCVEPXLDG-UHFFFAOYSA-N
MW513.51 g/mol
LogP3.62
Rot. Bonds8

About 6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid

6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid (PubChem CID 71611364) has the molecular formula C26H23N7O5 and a molecular weight of 513.51 g/mol. Its IUPAC name is 6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid
PubChem CID71611364
Molecular FormulaC26H23N7O5
Molecular Weight513.51 g/mol
Exact Mass513.18
IUPAC Name6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid
SMILESCCn1cnc2cc(Nc3c(C(N)=O)cnc4cc(-c5cnc(OC)nc5OC)ccc34)cc(C(=O)O)c21
InChIInChI=1S/C26H23N7O5/c1-4-33-12-30-20-9-14(8-16(22(20)33)25(35)36)31-21-15-6-5-13(7-19(15)28-11-18(21)23(27)34)17-10-29-26(38-3)32-24(17)37-2/h5-12H,4H2,1-3H3,(H2,27,34)(H,28,31)(H,35,36)
InChIKeyXXUTWQCVEPXLDG-UHFFFAOYSA-N
XLogP3.62
TPSA167.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid with MolForge

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Related Compounds

3-{[3-Carbamoyl-7-(2,4-Dimethoxypyrimidin-5-Yl)quinolin-4-Yl]amino}benzoic Acid
CID 57336253
3-({3-(Aminocarbonyl)-7-[2,4-bis(methyloxy)-5-pyrimidinyl]-4-quinolinyl}amino)-5-(1,2-dimethylpropyl)benzoic acid
CID 56962355
US10227342, Example 8
CID 118607783
US10227342, Example 9
CID 118618504
1-[5-[[4-(4-Methoxyphenyl)pyrimidin-2-yl]amino]-1-methylindol-3-yl]-2-piperidin-1-ylethane-1,2-dione
CID 137653541
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]pyridine-3-carboxamide
CID 168293287
3-(Cyclopropylamino)-5-(3-methoxyanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57664185
2-[2-Methoxy-4-(4-methylpiperazin-1-yl)anilino]-8,9-dimethyl-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
CID 60141415
WO2022109182, Example 2
CID 163370715
Methyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
CID 118514801
Propan-2-yl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
CID 118514891
Ethyl 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
CID 129206465

Frequently Asked Questions

What is the IUPAC name of 6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid?
The IUPAC name of 6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid (CID 71611364) is 6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid is CCn1cnc2cc(Nc3c(C(N)=O)cnc4cc(-c5cnc(OC)nc5OC)ccc34)cc(C(=O)O)c21.
What is the InChIKey of 6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid?
The InChIKey is XXUTWQCVEPXLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O5/c1-4-33-12-30-20-9-14(8-16(22(20)33)25(35)36)31-21-15-6-5-13(7-19(15)28-11-18(21)23(27)34)17-10-29-26(38-3)32-24(17)37-2/h5-12H,4H2,1-3H3,(H2,27,34)(H,28,31)(H,35,36).
What are the key properties of 6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid?
6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid has a molecular weight of 513.51 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-3-ethylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 71611364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).