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

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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).