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

C28H29N5O5 — CID 56962355

IUPAC3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-methylbutan-2-yl)benzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(C(C)C(C)C)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C28H29N5O5/c1-14(2)15(3)17-8-18(27(35)36)10-19(9-17)32-24-20-7-6-16(11-23(20)30-13-22(24)25(29)34)21-12-31-28(38-5)33-26(21)37-4/h6-15H,1-5H3,(H2,29,34)(H,30,32)(H,35,36)
InChIKeyXKKNUBKQASRZCH-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.01
Rot. Bonds9

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

3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-methylbutan-2-yl)benzoic acid (PubChem CID 56962355) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-methylbutan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-methylbutan-2-yl)benzoic acid
PubChem CID56962355
Molecular FormulaC28H29N5O5
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-methylbutan-2-yl)benzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(C(C)C(C)C)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C28H29N5O5/c1-14(2)15(3)17-8-18(27(35)36)10-19(9-17)32-24-20-7-6-16(11-23(20)30-13-22(24)25(29)34)21-12-31-28(38-5)33-26(21)37-4/h6-15H,1-5H3,(H2,29,34)(H,30,32)(H,35,36)
InChIKeyXKKNUBKQASRZCH-UHFFFAOYSA-N
XLogP5.01
TPSA149.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-{[7-(2,4-Dimethoxypyrimidin-5-Yl)-3-Sulfamoylquinolin-4-Yl]amino}benzoic Acid
CID 57334939
3-{[3-Carbamoyl-7-(2,4-Dimethoxypyrimidin-5-Yl)quinolin-4-Yl]amino}benzoic Acid
CID 57336253
5-(3-Methoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942439
5-(3-Phenoxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942533
3-Cyclopentyl-5-[[3-(cyclopropylsulfamoyl)-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid
CID 71610855
4-[1-[3-[(6-Methoxypyridine-3-carbonyl)amino]phenyl]propylamino]quinazoline-8-carboxamide
CID 46868887
4-[[(1R)-1-[3-[(2-methoxypyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869106
4-[[(1R)-1-[3-[(6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869845
4-[1-[3-[(6-Methoxypyridine-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 66763098
4-{3-[(6-Methoxy-pyridine-3-carbonyl)-amino]-benzylamino}-quinazoline-8-carboxylic acid amide
CID 66763406
4-[1-[3-[(2-Ethoxypyridine-4-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 66763824
4-[1-[3-[(2-Methoxypyridine-4-carbonyl)amino]cyclohexa-1,3-dien-1-yl]ethylamino]quinazoline-8-carboxamide
CID 68078782

Frequently Asked Questions

What is the IUPAC name of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-methylbutan-2-yl)benzoic acid?
The IUPAC name of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-methylbutan-2-yl)benzoic acid (CID 56962355) is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-methylbutan-2-yl)benzoic acid.
What is the SMILES notation for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-methylbutan-2-yl)benzoic acid?
The canonical SMILES for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-methylbutan-2-yl)benzoic acid is COc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(C(C)C(C)C)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-(3-methylbutan-2-yl)benzoic acid?
The InChIKey is XKKNUBKQASRZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-14(2)15(3)17-8-18(27(35)36)10-19(9-17)32-24-20-7-6-16(11-23(20)30-13-22(24)25(29)34)21-12-31-28(38-5)33-26(21)37-4/h6-15H,1-5H3,(H2,29,34)(H,30,32)(H,35,36).
What are the key properties of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-methylbutan-2-yl)benzoic acid?
3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-(3-methylbutan-2-yl)benzoic acid has a molecular weight of 515.57 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-(3-methylbutan-2-yl)benzoic acid is sourced from PubChem (CID 56962355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).