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

C27H27N6O4+ — CID 87578124

IUPACmethyl 4-[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1-isocyanato-1-methylpyrrol-1-ium-2-carboxylate
SMILESCOC(=O)C1=CC(c2ccc(Nc3nc(C)c4ccc(=O)n(C5CCCC5)c4n3)cc2)=C[N+]1(C)N=C=O
InChIInChI=1S/C27H26N6O4/c1-17-22-12-13-24(35)32(21-6-4-5-7-21)25(22)31-27(29-17)30-20-10-8-18(9-11-20)19-14-23(26(36)37-3)33(2,15-19)28-16-34/h8-15,21H,4-7H2,1-3H3/p+1
InChIKeyIDSVHHDUIQKCJS-UHFFFAOYSA-O
MW499.55 g/mol
LogP4.07
Rot. Bonds6

About 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

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 (PubChem CID 87578124) has the molecular formula C27H27N6O4+ and a molecular weight of 499.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 4-[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1-isocyanato-1-methylpyrrol-1-ium-2-carboxylate
PubChem CID87578124
Molecular FormulaC27H27N6O4+
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Namemethyl 4-[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1-isocyanato-1-methylpyrrol-1-ium-2-carboxylate
SMILESCOC(=O)C1=CC(c2ccc(Nc3nc(C)c4ccc(=O)n(C5CCCC5)c4n3)cc2)=C[N+]1(C)N=C=O
InChIInChI=1S/C27H26N6O4/c1-17-22-12-13-24(35)32(21-6-4-5-7-21)25(22)31-27(29-17)30-20-10-8-18(9-11-20)19-14-23(26(36)37-3)33(2,15-19)28-16-34/h8-15,21H,4-7H2,1-3H3/p+1
InChIKeyIDSVHHDUIQKCJS-UHFFFAOYSA-O
XLogP4.07
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 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

methyl 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylate
CID 11567408
methyl 4-[[4-[(8-cyclopentyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoyl]amino]-1-methylpyrrole-2-carboxylate
CID 25096430
4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid
CID 11523774
2-amino-8-cyclohexyl-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 70304240
2-amino-8-(4-methoxycyclohexyl)-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 59258910
1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid
CID 18375092
2-amino-8-(4-hydroxycyclohexyl)-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 59258864
8-cyclopentyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330331
8-cyclopentyl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375032
4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid
CID 58608839
6-bromo-8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 25096679
8-cyclopentyl-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 5330345

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]phenyl]-1-isocyanato-1-methylpyrrol-1-ium-2-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=CC(c2ccc(Nc3nc(C)c4ccc(=O)n(C5CCCC5)c4n3)cc2)=C[N+]1(C)N=C=O.
What is the InChIKey of 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?
The InChIKey is IDSVHHDUIQKCJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26N6O4/c1-17-22-12-13-24(35)32(21-6-4-5-7-21)25(22)31-27(29-17)30-20-10-8-18(9-11-20)19-14-23(26(36)37-3)33(2,15-19)28-16-34/h8-15,21H,4-7H2,1-3H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 499.55 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 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]phenyl]-1-isocyanato-1-methylpyrrol-1-ium-2-carboxylate is sourced from PubChem (CID 87578124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).