8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C30H34N6O3S — CID 67997535

IUPAC8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccccc5S(=O)(=O)C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C30H34N6O3S/c1-34-16-18-35(19-17-34)25-13-11-24(12-14-25)32-30-31-20-22-10-15-28(37)36(29(22)33-30)21-23-6-2-5-9-27(23)40(38,39)26-7-3-4-8-26/h2,5-6,9-15,20,26H,3-4,7-8,16-19,21H2,1H3,(H,31,32,33)
InChIKeyDESQBPUOCYXXGN-UHFFFAOYSA-N
MW558.71 g/mol
LogP4.05
Rot. Bonds7

About 8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 67997535) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is 8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID67997535
Molecular FormulaC30H34N6O3S
Molecular Weight558.71 g/mol
Exact Mass558.24
IUPAC Name8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccccc5S(=O)(=O)C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C30H34N6O3S/c1-34-16-18-35(19-17-34)25-13-11-24(12-14-25)32-30-31-20-22-10-15-28(37)36(29(22)33-30)21-23-6-2-5-9-27(23)40(38,39)26-7-3-4-8-26/h2,5-6,9-15,20,26H,3-4,7-8,16-19,21H2,1H3,(H,31,32,33)
InChIKeyDESQBPUOCYXXGN-UHFFFAOYSA-N
XLogP4.05
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18375026
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
8-[(2,6-difluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760637
2-[4-(4-methylpiperazin-1-yl)anilino]-8-phenacylpyrido[2,3-d]pyrimidin-7-one
CID 46701232
2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylpropyl)pyrido[2,3-d]pyrimidin-7-one
CID 70112939
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(4-methylsulfanylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 18375128
8-(1-cyclohexylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374893
8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760734
8-[(2-fluoro-6-methylsulfanylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 46701100
8-(4-methylcyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374881
8-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 46701166
8-(furan-2-ylmethyl)-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375191

Frequently Asked Questions

What is the IUPAC name of 8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 67997535) is 8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccccc5S(=O)(=O)C5CCCC5)c4n3)cc2)CC1.
What is the InChIKey of 8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DESQBPUOCYXXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3S/c1-34-16-18-35(19-17-34)25-13-11-24(12-14-25)32-30-31-20-22-10-15-28(37)36(29(22)33-30)21-23-6-2-5-9-27(23)40(38,39)26-7-3-4-8-26/h2,5-6,9-15,20,26H,3-4,7-8,16-19,21H2,1H3,(H,31,32,33).
What are the key properties of 8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 558.71 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-cyclopentylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 67997535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).