3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid

C21H15N5O3 — CID 57334789

IUPAC3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid
SMILESNC(=O)c1cnc2cc(-c3cncnc3)ccc2c1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H15N5O3/c22-20(27)17-10-25-18-7-12(14-8-23-11-24-9-14)4-5-16(18)19(17)26-15-3-1-2-13(6-15)21(28)29/h1-11H,(H2,22,27)(H,25,26)(H,28,29)
InChIKeyPMGDZQUVZZQORW-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.23
Rot. Bonds5

About 3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid

3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid (PubChem CID 57334789) has the molecular formula C21H15N5O3 and a molecular weight of 385.38 g/mol. Its IUPAC name is 3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid
PubChem CID57334789
Molecular FormulaC21H15N5O3
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC Name3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid
SMILESNC(=O)c1cnc2cc(-c3cncnc3)ccc2c1Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H15N5O3/c22-20(27)17-10-25-18-7-12(14-8-23-11-24-9-14)4-5-16(18)19(17)26-15-3-1-2-13(6-15)21(28)29/h1-11H,(H2,22,27)(H,25,26)(H,28,29)
InChIKeyPMGDZQUVZZQORW-UHFFFAOYSA-N
XLogP3.23
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-carbamoyl-7-(2-methoxyphenyl)quinolin-4-yl]amino]benzoic acid
CID 57334340
ethyl 3-[[3-carbamoyl-7-(4-methyl-3-pyridinyl)quinolin-4-yl]amino]benzoate
CID 67514120
5-[[3-carbamoyl-7-(3,5-dimethyl-1H-pyrazol-4-yl)quinolin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 57336252
4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid
CID 91206035
tert-butyl N-[2-[[4-(4-anilino-3-carbamoylquinolin-7-yl)benzoyl]amino]ethyl]carbamate
CID 149309124
[4-[[4-(4-anilino-3-carbamoylquinolin-6-yl)benzoyl]amino]cyclohexyl]carbamic acid
CID 156535535
3-carbamoyl-8-methyl-4-(3-methylanilino)quinoline-6-carboxylic acid
CID 58946117
methyl 3-[(3-carbamoyl-6-methoxy-7-pyridin-4-ylquinolin-4-yl)amino]benzoate
CID 67513533
3-[(7-bromo-3-carbamoylquinolin-4-yl)amino]-5-methoxybenzoic acid
CID 67513645
4-(3-acetylanilino)-6-(benzenesulfonyl)quinoline-3-carboxamide
CID 11362812
2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2-methylpropanoic acid
CID 71611640
2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid
CID 71611641

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid (CID 57334789) is 3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid is NC(=O)c1cnc2cc(-c3cncnc3)ccc2c1Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid?
The InChIKey is PMGDZQUVZZQORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3/c22-20(27)17-10-25-18-7-12(14-8-23-11-24-9-14)4-5-16(18)19(17)26-15-3-1-2-13(6-15)21(28)29/h1-11H,(H2,22,27)(H,25,26)(H,28,29).
What are the key properties of 3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid?
3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid has a molecular weight of 385.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamoyl-7-pyrimidin-5-ylquinolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 57334789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).