4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide

C21H24ClN5O3S — CID 170952792

IUPAC4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)c(C)c1
InChIInChI=1S/C21H24ClN5O3S/c1-3-24-31(29,30)16-8-9-18(13(2)10-16)25-21-23-12-14-11-17(22)20(28)27(19(14)26-21)15-6-4-5-7-15/h8-12,15,24H,3-7H2,1-2H3,(H,23,25,26)
InChIKeyCCVYUBDLXSHTQA-UHFFFAOYSA-N
MW461.98 g/mol
LogP3.91
Rot. Bonds6

About 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide

4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide (PubChem CID 170952792) has the molecular formula C21H24ClN5O3S and a molecular weight of 461.98 g/mol. Its IUPAC name is 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide
PubChem CID170952792
Molecular FormulaC21H24ClN5O3S
Molecular Weight461.98 g/mol
Exact Mass461.13
IUPAC Name4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)c(C)c1
InChIInChI=1S/C21H24ClN5O3S/c1-3-24-31(29,30)16-8-9-18(13(2)10-16)25-21-23-12-14-11-17(22)20(28)27(19(14)26-21)15-6-4-5-7-15/h8-12,15,24H,3-7H2,1-2H3,(H,23,25,26)
InChIKeyCCVYUBDLXSHTQA-UHFFFAOYSA-N
XLogP3.91
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide?
The IUPAC name of 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide (CID 170952792) is 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide?
The canonical SMILES for 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)c(C)c1.
What is the InChIKey of 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide?
The InChIKey is CCVYUBDLXSHTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3S/c1-3-24-31(29,30)16-8-9-18(13(2)10-16)25-21-23-12-14-11-17(22)20(28)27(19(14)26-21)15-6-4-5-7-15/h8-12,15,24H,3-7H2,1-2H3,(H,23,25,26).
What are the key properties of 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide?
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide has a molecular weight of 461.98 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide is sourced from PubChem (CID 170952792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).