methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate

C27H28N6O4 — CID 25096430

IUPACmethyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(Nc3nc(C)c4ccc(=O)n(C5CCCC5)c4n3)cc2)cn1C
InChIInChI=1S/C27H28N6O4/c1-16-21-12-13-23(34)33(20-6-4-5-7-20)24(21)31-27(28-16)30-18-10-8-17(9-11-18)25(35)29-19-14-22(26(36)37-3)32(2)15-19/h8-15,20H,4-7H2,1-3H3,(H,29,35)(H,28,30,31)
InChIKeyMNZWLTVSWAMNPO-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.34
Rot. Bonds6

About methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate

methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 25096430) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID25096430
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Namemethyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(Nc3nc(C)c4ccc(=O)n(C5CCCC5)c4n3)cc2)cn1C
InChIInChI=1S/C27H28N6O4/c1-16-21-12-13-23(34)33(20-6-4-5-7-20)24(21)31-27(28-16)30-18-10-8-17(9-11-18)25(35)29-19-14-22(26(36)37-3)32(2)15-19/h8-15,20H,4-7H2,1-3H3,(H,29,35)(H,28,30,31)
InChIKeyMNZWLTVSWAMNPO-UHFFFAOYSA-N
XLogP4.34
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate
CID 11567408
4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid
CID 11523774
methyl 4-[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1-isocyanato-1-methylpyrrol-1-ium-2-carboxylate
CID 87578124
2-amino-8-cyclohexyl-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 70304240
4-[[6-fluoro-8-(4-methoxycyclohexyl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylic acid
CID 11633332
methyl 4-[[6-fluoro-4-methyl-8-(oxan-4-ylmethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-methylpyrrole-2-carboxylate
CID 11582752
N-(3,4-dimethoxyphenyl)-4-[2-(2-methoxyethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
CID 22225133
6-bromo-8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 25096679
N-(3,4-dimethoxyphenyl)-4-[4-methyl-2-(2-morpholin-4-ylethylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
CID 22225231
methyl 1-methyl-4-[(4-methyl-1H-pyrrole-2-carbonyl)amino]pyrrole-2-carboxylate
CID 145376002
4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid
CID 58608839
N-(2-cyclopentylbenzotriazol-5-yl)-4-methoxybenzamide
CID 14638297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate (CID 25096430) is methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2ccc(Nc3nc(C)c4ccc(=O)n(C5CCCC5)c4n3)cc2)cn1C.
What is the InChIKey of methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is MNZWLTVSWAMNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-16-21-12-13-23(34)33(20-6-4-5-7-20)24(21)31-27(28-16)30-18-10-8-17(9-11-18)25(35)29-19-14-22(26(36)37-3)32(2)15-19/h8-15,20H,4-7H2,1-3H3,(H,29,35)(H,28,30,31).
What are the key properties of methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 500.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 25096430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).