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

C36H34N6O3 — CID 59407202

IUPACethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cc(CC)cc(NC(=O)N3CCc4nc(-c5cccnc5)nc(-c5ccccc5C)c4C3)c2)c1
InChIInChI=1S/C36H34N6O3/c1-4-24-15-26(27-17-28(21-38-20-27)35(43)45-5-2)18-29(16-24)39-36(44)42-14-12-32-31(22-42)33(30-11-7-6-9-23(30)3)41-34(40-32)25-10-8-13-37-19-25/h6-11,13,15-21H,4-5,12,14,22H2,1-3H3,(H,39,44)
InChIKeyIETMJTMWRONEEZ-UHFFFAOYSA-N
MW598.71 g/mol
LogP6.91
Rot. Bonds7

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

ethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate (PubChem CID 59407202) has the molecular formula C36H34N6O3 and a molecular weight of 598.71 g/mol. Its IUPAC name is ethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate
PubChem CID59407202
Molecular FormulaC36H34N6O3
Molecular Weight598.71 g/mol
Exact Mass598.27
IUPAC Nameethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cc(CC)cc(NC(=O)N3CCc4nc(-c5cccnc5)nc(-c5ccccc5C)c4C3)c2)c1
InChIInChI=1S/C36H34N6O3/c1-4-24-15-26(27-17-28(21-38-20-27)35(43)45-5-2)18-29(16-24)39-36(44)42-14-12-32-31(22-42)33(30-11-7-6-9-23(30)3)41-34(40-32)25-10-8-13-37-19-25/h6-11,13,15-21H,4-5,12,14,22H2,1-3H3,(H,39,44)
InChIKeyIETMJTMWRONEEZ-UHFFFAOYSA-N
XLogP6.91
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate 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 ethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate (CID 59407202) is ethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cc(CC)cc(NC(=O)N3CCc4nc(-c5cccnc5)nc(-c5ccccc5C)c4C3)c2)c1.
What is the InChIKey of ethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate?
The InChIKey is IETMJTMWRONEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O3/c1-4-24-15-26(27-17-28(21-38-20-27)35(43)45-5-2)18-29(16-24)39-36(44)42-14-12-32-31(22-42)33(30-11-7-6-9-23(30)3)41-34(40-32)25-10-8-13-37-19-25/h6-11,13,15-21H,4-5,12,14,22H2,1-3H3,(H,39,44).
What are the key properties of ethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate?
ethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate has a molecular weight of 598.71 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 59407202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).