6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C29H31ClN6O3S — CID 70895736

IUPAC6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4cc(S(=O)(=O)c5ccc(Cl)cc5)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C29H31ClN6O3S/c1-34-14-16-35(17-15-34)23-10-8-22(9-11-23)32-29-31-19-20-18-26(40(38,39)25-12-6-21(30)7-13-25)28(37)36(27(20)33-29)24-4-2-3-5-24/h6-13,18-19,24H,2-5,14-17H2,1H3,(H,31,32,33)
InChIKeyCRHNJCUVVZOUMR-UHFFFAOYSA-N
MW579.13 g/mol
LogP4.89
Rot. Bonds6

About 6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70895736) has the molecular formula C29H31ClN6O3S and a molecular weight of 579.13 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID70895736
Molecular FormulaC29H31ClN6O3S
Molecular Weight579.13 g/mol
Exact Mass578.19
IUPAC Name6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4cc(S(=O)(=O)c5ccc(Cl)cc5)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIInChI=1S/C29H31ClN6O3S/c1-34-14-16-35(17-15-34)23-10-8-22(9-11-23)32-29-31-19-20-18-26(40(38,39)25-12-6-21(30)7-13-25)28(37)36(27(20)33-29)24-4-2-3-5-24/h6-13,18-19,24H,2-5,14-17H2,1H3,(H,31,32,33)
InChIKeyCRHNJCUVVZOUMR-UHFFFAOYSA-N
XLogP4.89
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.13
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 70895736) is 6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4cc(S(=O)(=O)c5ccc(Cl)cc5)c(=O)n(C5CCCC5)c4n3)cc2)CC1.
What is the InChIKey of 6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is CRHNJCUVVZOUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3S/c1-34-14-16-35(17-15-34)23-10-8-22(9-11-23)32-29-31-19-20-18-26(40(38,39)25-12-6-21(30)7-13-25)28(37)36(27(20)33-29)24-4-2-3-5-24/h6-13,18-19,24H,2-5,14-17H2,1H3,(H,31,32,33).
What are the key properties of 6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 579.13 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfonyl-8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70895736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).