1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea

C26H34N8O2 — CID 171547301

IUPAC1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1cc(=O)n(C)c2nc(Nc3ccc(N4CCN(C)CC4)c(NC(=O)NC4CCCC4)c3)ncc12
InChIInChI=1S/C26H34N8O2/c1-17-14-23(35)33(3)24-20(17)16-27-25(31-24)28-19-8-9-22(34-12-10-32(2)11-13-34)21(15-19)30-26(36)29-18-6-4-5-7-18/h8-9,14-16,18H,4-7,10-13H2,1-3H3,(H,27,28,31)(H2,29,30,36)
InChIKeyCSNJEEYFPYIVPR-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.20
Rot. Bonds5

About 1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea

1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 171547301) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID171547301
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Name1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCc1cc(=O)n(C)c2nc(Nc3ccc(N4CCN(C)CC4)c(NC(=O)NC4CCCC4)c3)ncc12
InChIInChI=1S/C26H34N8O2/c1-17-14-23(35)33(3)24-20(17)16-27-25(31-24)28-19-8-9-22(34-12-10-32(2)11-13-34)21(15-19)30-26(36)29-18-6-4-5-7-18/h8-9,14-16,18H,4-7,10-13H2,1-3H3,(H,27,28,31)(H2,29,30,36)
InChIKeyCSNJEEYFPYIVPR-UHFFFAOYSA-N
XLogP3.20
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
1-[2-[3-(cyclobutylmethylamino)-4-(4-methylpiperazin-1-yl)anilino]-5-ethynylpyrido[2,3-d]pyrimidin-7-yl]-3-cyclopentylurea
CID 171546241
1-[5-amino-2-(4-methylpiperazin-1-yl)phenyl]-3-cyclopentylurea
CID 171547125
1-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391
8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one
CID 175011900
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 137436801
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
N-[4-[6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]acetamide
CID 137436910
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 168755809
8-[(3S)-1-acetylpiperidin-3-yl]-6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137437084
2-ethyl-1-(4-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 59555932
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 1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea (CID 171547301) is 1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea is Cc1cc(=O)n(C)c2nc(Nc3ccc(N4CCN(C)CC4)c(NC(=O)NC4CCCC4)c3)ncc12.
What is the InChIKey of 1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is CSNJEEYFPYIVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O2/c1-17-14-23(35)33(3)24-20(17)16-27-25(31-24)28-19-8-9-22(34-12-10-32(2)11-13-34)21(15-19)30-26(36)29-18-6-4-5-7-18/h8-9,14-16,18H,4-7,10-13H2,1-3H3,(H,27,28,31)(H2,29,30,36).
What are the key properties of 1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea?
1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 490.61 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[5-[(5,8-dimethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-2-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 171547301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).