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

C37H35N5O3 — CID 59407198

IUPACethyl 3-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cc(CC)cc(NC(=O)N3CCc4nc(-c5cccnc5)nc(-c5ccccc5C)c4C3)c2)c1
InChIInChI=1S/C37H35N5O3/c1-4-25-18-29(26-11-8-12-27(20-26)36(43)45-5-2)21-30(19-25)39-37(44)42-17-15-33-32(23-42)34(31-14-7-6-10-24(31)3)41-35(40-33)28-13-9-16-38-22-28/h6-14,16,18-22H,4-5,15,17,23H2,1-3H3,(H,39,44)
InChIKeyMBFFASPKQHQKID-UHFFFAOYSA-N
MW597.72 g/mol
LogP7.51
Rot. Bonds7

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

ethyl 3-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate (PubChem CID 59407198) has the molecular formula C37H35N5O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is ethyl 3-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate
PubChem CID59407198
Molecular FormulaC37H35N5O3
Molecular Weight597.72 g/mol
Exact Mass597.27
IUPAC Nameethyl 3-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cc(CC)cc(NC(=O)N3CCc4nc(-c5cccnc5)nc(-c5ccccc5C)c4C3)c2)c1
InChIInChI=1S/C37H35N5O3/c1-4-25-18-29(26-11-8-12-27(20-26)36(43)45-5-2)21-30(19-25)39-37(44)42-17-15-33-32(23-42)34(31-14-7-6-10-24(31)3)41-35(40-33)28-13-9-16-38-22-28/h6-14,16,18-22H,4-5,15,17,23H2,1-3H3,(H,39,44)
InChIKeyMBFFASPKQHQKID-UHFFFAOYSA-N
XLogP7.51
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate 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 3-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate?
The IUPAC name of ethyl 3-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate (CID 59407198) is ethyl 3-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate?
The canonical SMILES for ethyl 3-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate is CCOC(=O)c1cccc(-c2cc(CC)cc(NC(=O)N3CCc4nc(-c5cccnc5)nc(-c5ccccc5C)c4C3)c2)c1.
What is the InChIKey of ethyl 3-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate?
The InChIKey is MBFFASPKQHQKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O3/c1-4-25-18-29(26-11-8-12-27(20-26)36(43)45-5-2)21-30(19-25)39-37(44)42-17-15-33-32(23-42)34(31-14-7-6-10-24(31)3)41-35(40-33)28-13-9-16-38-22-28/h6-14,16,18-22H,4-5,15,17,23H2,1-3H3,(H,39,44).
What are the key properties of ethyl 3-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate?
ethyl 3-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate has a molecular weight of 597.72 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-ethyl-5-[[4-(2-methylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate is sourced from PubChem (CID 59407198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).