3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid

C28H22N6O5 — CID 57335251

IUPAC3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(-c5ccncc5)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C28H22N6O5/c1-38-26-21(13-32-28(34-26)39-2)16-3-4-20-23(12-16)31-14-22(25(29)35)24(20)33-19-10-17(9-18(11-19)27(36)37)15-5-7-30-8-6-15/h3-14H,1-2H3,(H2,29,35)(H,31,33)(H,36,37)
InChIKeyGLXULGJIYYGOOU-UHFFFAOYSA-N
MW522.52 g/mol
LogP4.31
Rot. Bonds8

About 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid

3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid (PubChem CID 57335251) has the molecular formula C28H22N6O5 and a molecular weight of 522.52 g/mol. Its IUPAC name is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid.

Molecular Properties

Compound Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid
PubChem CID57335251
Molecular FormulaC28H22N6O5
Molecular Weight522.52 g/mol
Exact Mass522.17
IUPAC Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(-c5ccncc5)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C28H22N6O5/c1-38-26-21(13-32-28(34-26)39-2)16-3-4-20-23(12-16)31-14-22(25(29)35)24(20)33-19-10-17(9-18(11-19)27(36)37)15-5-7-30-8-6-15/h3-14H,1-2H3,(H2,29,35)(H,31,33)(H,36,37)
InChIKeyGLXULGJIYYGOOU-UHFFFAOYSA-N
XLogP4.31
TPSA162.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid?
The IUPAC name of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid (CID 57335251) is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid.
What is the SMILES notation for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid?
The canonical SMILES for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid is COc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(-c5ccncc5)c4)c(C(N)=O)cnc3c2)c(OC)n1.
What is the InChIKey of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid?
The InChIKey is GLXULGJIYYGOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O5/c1-38-26-21(13-32-28(34-26)39-2)16-3-4-20-23(12-16)31-14-22(25(29)35)24(20)33-19-10-17(9-18(11-19)27(36)37)15-5-7-30-8-6-15/h3-14H,1-2H3,(H2,29,35)(H,31,33)(H,36,37).
What are the key properties of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid?
3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid has a molecular weight of 522.52 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-pyridin-4-ylbenzoic acid is sourced from PubChem (CID 57335251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).