4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid

C35H31N5O3 — CID 59407158

IUPAC4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid
SMILESCCc1cc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)cc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C35H31N5O3/c1-3-23-17-27(24-10-12-25(13-11-24)34(41)42)19-28(18-23)37-35(43)40-16-14-31-30(21-40)32(29-9-5-4-7-22(29)2)39-33(38-31)26-8-6-15-36-20-26/h4-13,15,17-20H,3,14,16,21H2,1-2H3,(H,37,43)(H,41,42)
InChIKeyYBGASGFPIQSYHM-UHFFFAOYSA-N
MW569.67 g/mol
LogP7.03
Rot. Bonds6

About 4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid

4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid (PubChem CID 59407158) has the molecular formula C35H31N5O3 and a molecular weight of 569.67 g/mol. Its IUPAC name is 4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid
PubChem CID59407158
Molecular FormulaC35H31N5O3
Molecular Weight569.67 g/mol
Exact Mass569.24
IUPAC Name4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid
SMILESCCc1cc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)cc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C35H31N5O3/c1-3-23-17-27(24-10-12-25(13-11-24)34(41)42)19-28(18-23)37-35(43)40-16-14-31-30(21-40)32(29-9-5-4-7-22(29)2)39-33(38-31)26-8-6-15-36-20-26/h4-13,15,17-20H,3,14,16,21H2,1-2H3,(H,37,43)(H,41,42)
InChIKeyYBGASGFPIQSYHM-UHFFFAOYSA-N
XLogP7.03
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid?
The IUPAC name of 4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid (CID 59407158) is 4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid?
The canonical SMILES for 4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid is CCc1cc(NC(=O)N2CCc3nc(-c4cccnc4)nc(-c4ccccc4C)c3C2)cc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid?
The InChIKey is YBGASGFPIQSYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O3/c1-3-23-17-27(24-10-12-25(13-11-24)34(41)42)19-28(18-23)37-35(43)40-16-14-31-30(21-40)32(29-9-5-4-7-22(29)2)39-33(38-31)26-8-6-15-36-20-26/h4-13,15,17-20H,3,14,16,21H2,1-2H3,(H,37,43)(H,41,42).
What are the key properties of 4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid?
4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid has a molecular weight of 569.67 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoic acid is sourced from PubChem (CID 59407158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).