diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate

C28H26N4O5 — CID 10767632

IUPACdiethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ncnc2nc(-c3ccccc3)cc(-c3ccc(OC)cc3)c12)C(=O)OCC
InChIInChI=1S/C28H26N4O5/c1-4-36-27(33)22(28(34)37-5-2)16-29-25-24-21(18-11-13-20(35-3)14-12-18)15-23(19-9-7-6-8-10-19)32-26(24)31-17-30-25/h6-17H,4-5H2,1-3H3,(H,29,30,31,32)
InChIKeyQUNQCLYUPRSOKY-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.79
Rot. Bonds9

About diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate

diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate (PubChem CID 10767632) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate
PubChem CID10767632
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Namediethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ncnc2nc(-c3ccccc3)cc(-c3ccc(OC)cc3)c12)C(=O)OCC
InChIInChI=1S/C28H26N4O5/c1-4-36-27(33)22(28(34)37-5-2)16-29-25-24-21(18-11-13-20(35-3)14-12-18)15-23(19-9-7-6-8-10-19)32-26(24)31-17-30-25/h6-17H,4-5H2,1-3H3,(H,29,30,31,32)
InChIKeyQUNQCLYUPRSOKY-UHFFFAOYSA-N
XLogP4.79
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate with MolForge

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

Launch Full Analysis

Related Compounds

diethyl 2-[[[3-(4-methoxyphenyl)-1,2-thiazol-5-yl]amino]methylidene]propanedioate
CID 12603882
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
N-benzyl-5-(4-chlorophenyl)-7-(3-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 132515794
diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
CID 617775
diethyl 2-[[(5-phenylmethoxypyrimidin-4-yl)amino]methylidene]propanedioate
CID 14868458
diethyl 2-[[(3-phenylmethoxypyrazin-2-yl)amino]methylidene]propanedioate
CID 15048492
(4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 132557187
ethyl 3-amino-4-(4-methylphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 15681722
3-amino-4-(4-methoxyphenyl)-N-(5-methyl-2-pyridinyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23830129
ethyl 3-[[2-(4-methylphenoxy)acetyl]amino]-4,6-diphenylthieno[2,3-b]pyridine-2-carboxylate
CID 171980571
diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate
CID 13060475
3-amino-N-(2,4-dimethoxyphenyl)-6-(4-ethoxyphenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3133270

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate (CID 10767632) is diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ncnc2nc(-c3ccccc3)cc(-c3ccc(OC)cc3)c12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate?
The InChIKey is QUNQCLYUPRSOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-4-36-27(33)22(28(34)37-5-2)16-29-25-24-21(18-11-13-20(35-3)14-12-18)15-23(19-9-7-6-8-10-19)32-26(24)31-17-30-25/h6-17H,4-5H2,1-3H3,(H,29,30,31,32).
What are the key properties of diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate?
diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate has a molecular weight of 498.54 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[5-(4-methoxyphenyl)-7-phenylpyrido[2,3-d]pyrimidin-4-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 10767632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).