8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one

C25H29F3N6O — CID 139969358

IUPAC8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1CN(c2ccc(Nc3ncc4c(C(F)(F)F)cc(=O)n(C5CCCC5)c4n3)cc2)CC(C)N1
InChIInChI=1S/C25H29F3N6O/c1-15-13-33(14-16(2)30-15)18-9-7-17(8-10-18)31-24-29-12-20-21(25(26,27)28)11-22(35)34(23(20)32-24)19-5-3-4-6-19/h7-12,15-16,19,30H,3-6,13-14H2,1-2H3,(H,29,31,32)
InChIKeyZGYUAHGVIXLJOA-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.86
Rot. Bonds4

About 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 139969358) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID139969358
Molecular FormulaC25H29F3N6O
Molecular Weight486.54 g/mol
Exact Mass486.24
IUPAC Name8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1CN(c2ccc(Nc3ncc4c(C(F)(F)F)cc(=O)n(C5CCCC5)c4n3)cc2)CC(C)N1
InChIInChI=1S/C25H29F3N6O/c1-15-13-33(14-16(2)30-15)18-9-7-17(8-10-18)31-24-29-12-20-21(25(26,27)28)11-22(35)34(23(20)32-24)19-5-3-4-6-19/h7-12,15-16,19,30H,3-6,13-14H2,1-2H3,(H,29,31,32)
InChIKeyZGYUAHGVIXLJOA-UHFFFAOYSA-N
XLogP4.86
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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
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
8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one
CID 164813630
8-cyclopentyl-5-methyl-2-[4-(3,3,4-trimethylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10114562
6-bromo-8-cyclopentyl-5-methyl-2-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10166653
tert-butyl 4-[4-[(8-cyclopentyl-5-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11752697
6-bromo-8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 10227878
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-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330331
8-cyclopentyl-6-fluoro-5-methyl-2-[4-[3-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 10301527
1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one
CID 59686676
7-cyclopentyl-N,N,5-trimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 59290955

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one (CID 139969358) is 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one is CC1CN(c2ccc(Nc3ncc4c(C(F)(F)F)cc(=O)n(C5CCCC5)c4n3)cc2)CC(C)N1.
What is the InChIKey of 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZGYUAHGVIXLJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-15-13-33(14-16(2)30-15)18-9-7-17(8-10-18)31-24-29-12-20-21(25(26,27)28)11-22(35)34(23(20)32-24)19-5-3-4-6-19/h7-12,15-16,19,30H,3-6,13-14H2,1-2H3,(H,29,31,32).
What are the key properties of 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 486.54 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 139969358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).