8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one

C28H36N6O2 — CID 164813630

IUPAC8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1CN(c2ccc(Nc3ncc4cc(C(=O)C(C)C)c(=O)n(C5CCCC5)c4n3)cc2)CC(C)N1
InChIInChI=1S/C28H36N6O2/c1-17(2)25(35)24-13-20-14-29-28(32-26(20)34(27(24)36)23-7-5-6-8-23)31-21-9-11-22(12-10-21)33-15-18(3)30-19(4)16-33/h9-14,17-19,23,30H,5-8,15-16H2,1-4H3,(H,29,31,32)
InChIKeyRBIJWCDPBYDBIU-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.68
Rot. Bonds6

About 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164813630) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID164813630
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC1CN(c2ccc(Nc3ncc4cc(C(=O)C(C)C)c(=O)n(C5CCCC5)c4n3)cc2)CC(C)N1
InChIInChI=1S/C28H36N6O2/c1-17(2)25(35)24-13-20-14-29-28(32-26(20)34(27(24)36)23-7-5-6-8-23)31-21-9-11-22(12-10-21)33-15-18(3)30-19(4)16-33/h9-14,17-19,23,30H,5-8,15-16H2,1-4H3,(H,29,31,32)
InChIKeyRBIJWCDPBYDBIU-UHFFFAOYSA-N
XLogP4.68
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 54.68
H-Bond Donors ≤ 52
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-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-(2-methylpropanoyl)-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one;4-(3,5-dimethylpiperidin-1-yl)aniline
CID 165099330
8-cyclopentyl-2-[[5-(3,5-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-6-ethylpyrido[2,3-d]pyrimidin-7-one
CID 22329819
8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
CID 139969358
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 134135542
1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 68860000
N-[6-[(6-amino-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]acetamide
CID 18455535
N-[6-[[8-cyclopentyl-6-(hydroxymethyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]acetamide
CID 22329966
1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid
CID 18375092
2-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-8-cyclopentyl-6-ethylpyrido[2,3-d]pyrimidin-7-one
CID 22329937
8-cyclopentyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330331
8-cyclopentyl-6-(hydroxymethyl)-2-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 22329821
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

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one (CID 164813630) is 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one is CC1CN(c2ccc(Nc3ncc4cc(C(=O)C(C)C)c(=O)n(C5CCCC5)c4n3)cc2)CC(C)N1.
What is the InChIKey of 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is RBIJWCDPBYDBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-17(2)25(35)24-13-20-14-29-28(32-26(20)34(27(24)36)23-7-5-6-8-23)31-21-9-11-22(12-10-21)33-15-18(3)30-19(4)16-33/h9-14,17-19,23,30H,5-8,15-16H2,1-4H3,(H,29,31,32).
What are the key properties of 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 488.64 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164813630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).