8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride

C22H26ClFN6O — CID 134135542

IUPAC8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
SMILESCl.O=c1c(F)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIInChI=1S/C22H25FN6O.ClH/c23-19-13-15-14-25-22(27-20(15)29(21(19)30)18-3-1-2-4-18)26-16-5-7-17(8-6-16)28-11-9-24-10-12-28;/h5-8,13-14,18,24H,1-4,9-12H2,(H,25,26,27);1H
InChIKeyUUJYPYUBDWYOPJ-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.62
Rot. Bonds4

About 8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride

8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride (PubChem CID 134135542) has the molecular formula C22H26ClFN6O and a molecular weight of 444.94 g/mol. Its IUPAC name is 8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride.

Molecular Properties

Compound Name8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
PubChem CID134135542
Molecular FormulaC22H26ClFN6O
Molecular Weight444.94 g/mol
Exact Mass444.18
IUPAC Name8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
SMILESCl.O=c1c(F)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1
InChIInChI=1S/C22H25FN6O.ClH/c23-19-13-15-14-25-22(27-20(15)29(21(19)30)18-3-1-2-4-18)26-16-5-7-17(8-6-16)28-11-9-24-10-12-28;/h5-8,13-14,18,24H,1-4,9-12H2,(H,25,26,27);1H
InChIKeyUUJYPYUBDWYOPJ-UHFFFAOYSA-N
XLogP3.62
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

1-cyclohexyl-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686636
6-bromo-8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 25096679
8-cyclopentyl-6-(2-methylpropoxy)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 10152333
ethyl 8-cyclopentyl-7-oxo-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 10128284
8-cyclopentyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330331
8-cyclopentyl-7-oxo-2-[(1-oxo-3-piperazin-1-yl-2H-isoquinolin-6-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458784
8-cyclopentyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride
CID 68605600
1-cyclopentyl-3-fluoro-7-[4-(4-hydroxypiperidin-1-yl)anilino]-1,6-naphthyridin-2-one
CID 22124688
5-cyclopentyl-3-(4-piperazin-1-ylanilino)-7-propoxypyrido[2,3-e][1,2,4]triazin-6-one
CID 10138745
6-(4-chlorophenyl)sulfonyl-8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 53253064
7-cyclopentyl-N,N,5-trimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 59290955
8-cyclopentyl-2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-(2-methylpropanoyl)pyrido[2,3-d]pyrimidin-7-one
CID 164813630

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The IUPAC name of 8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride (CID 134135542) is 8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride.
What is the SMILES notation for 8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The canonical SMILES for 8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride is Cl.O=c1c(F)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CCCC1.
What is the InChIKey of 8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The InChIKey is UUJYPYUBDWYOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O.ClH/c23-19-13-15-14-25-22(27-20(15)29(21(19)30)18-3-1-2-4-18)26-16-5-7-17(8-6-16)28-11-9-24-10-12-28;/h5-8,13-14,18,24H,1-4,9-12H2,(H,25,26,27);1H.
What are the key properties of 8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride?
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride has a molecular weight of 444.94 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 134135542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).