8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one

C24H31N4O3P — CID 175240498

IUPAC8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCCP(=O)(CC)OCc1ccc(Nc2ncc3c(C)cc(=O)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C24H31N4O3P/c1-4-32(30,5-2)31-16-18-10-12-19(13-11-18)26-24-25-15-21-17(3)14-22(29)28(23(21)27-24)20-8-6-7-9-20/h10-15,20H,4-9,16H2,1-3H3,(H,25,26,27)
InChIKeyQHDOMXNNICNFTG-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.79
Rot. Bonds8

About 8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 175240498) has the molecular formula C24H31N4O3P and a molecular weight of 454.51 g/mol. Its IUPAC name is 8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID175240498
Molecular FormulaC24H31N4O3P
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCCP(=O)(CC)OCc1ccc(Nc2ncc3c(C)cc(=O)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C24H31N4O3P/c1-4-32(30,5-2)31-16-18-10-12-19(13-11-18)26-24-25-15-21-17(3)14-22(29)28(23(21)27-24)20-8-6-7-9-20/h10-15,20H,4-9,16H2,1-3H3,(H,25,26,27)
InChIKeyQHDOMXNNICNFTG-UHFFFAOYSA-N
XLogP5.79
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

8-cyclopentyl-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 5330345
8-cyclopentyl-5-methyl-2-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10114562
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 11432581
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 11179909
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
8-cyclopentyl-5-methyl-2-[(4-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 171795723
tert-butyl 4-[4-[(8-cyclopentyl-5-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11752697
2-[3-chloro-4-[4-(3-morpholin-4-ylpropyl)piperidin-1-yl]anilino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 10281305
8-cyclopentyl-5-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one
CID 11483180
8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
CID 139969358
8-cyclopentyl-2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 171337934

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 175240498) is 8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one is CCP(=O)(CC)OCc1ccc(Nc2ncc3c(C)cc(=O)n(C4CCCC4)c3n2)cc1.
What is the InChIKey of 8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QHDOMXNNICNFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N4O3P/c1-4-32(30,5-2)31-16-18-10-12-19(13-11-18)26-24-25-15-21-17(3)14-22(29)28(23(21)27-24)20-8-6-7-9-20/h10-15,20H,4-9,16H2,1-3H3,(H,25,26,27).
What are the key properties of 8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 454.51 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[4-(diethylphosphoryloxymethyl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 175240498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).