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

C24H34ClN5O2S — CID 170952194

IUPAC4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane
SMILESCC.CC.CNS(=O)c1ccc(Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)c(C)c1
InChIInChI=1S/C20H22ClN5O2S.2C2H6/c1-12-9-15(29(28)22-2)7-8-17(12)24-20-23-11-13-10-16(21)19(27)26(18(13)25-20)14-5-3-4-6-14;2*1-2/h7-11,14,22H,3-6H2,1-2H3,(H,23,24,25);2*1-2H3
InChIKeyGTUWRAISSJZMCJ-UHFFFAOYSA-N
MW492.09 g/mol
LogP5.91
Rot. Bonds5

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

4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane (PubChem CID 170952194) has the molecular formula C24H34ClN5O2S and a molecular weight of 492.09 g/mol. Its IUPAC name is 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane.

Molecular Properties

Compound Name4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane
PubChem CID170952194
Molecular FormulaC24H34ClN5O2S
Molecular Weight492.09 g/mol
Exact Mass491.21
IUPAC Name4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane
SMILESCC.CC.CNS(=O)c1ccc(Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)c(C)c1
InChIInChI=1S/C20H22ClN5O2S.2C2H6/c1-12-9-15(29(28)22-2)7-8-17(12)24-20-23-11-13-10-16(21)19(27)26(18(13)25-20)14-5-3-4-6-14;2*1-2/h7-11,14,22H,3-6H2,1-2H3,(H,23,24,25);2*1-2H3
InChIKeyGTUWRAISSJZMCJ-UHFFFAOYSA-N
XLogP5.91
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.09
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide
CID 170953422
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(R)-(4-methylcyclohexyl)sulfinyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 174316051
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(2-propan-2-yl-2-azaspiro[3.5]nonan-7-yl)sulfinyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171598478
2-(4-tert-butylsulfanyl-2-methylanilino)-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 170953967
6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 170951887
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-cyclohexyl-3-methylbenzenesulfonamide
CID 174308510
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide
CID 170952792
6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 174308141
6-chloro-8-cyclopentyl-2-[2-methyl-4-(2-methylpropylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171598517
2-[4-(7-azaspiro[3.5]nonan-2-ylsulfonyl)-2-methylanilino]-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one
CID 170952794
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 170953303
6-chloro-8-cyclopentyl-2-[2-methyl-4-[(7-methyl-6-oxo-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171599001

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane?
The IUPAC name of 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane (CID 170952194) is 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane.
What is the SMILES notation for 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane?
The canonical SMILES for 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane is CC.CC.CNS(=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,3-dimethylbenzenesulfinamide;ethane?
The InChIKey is GTUWRAISSJZMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S.2C2H6/c1-12-9-15(29(28)22-2)7-8-17(12)24-20-23-11-13-10-16(21)19(27)26(18(13)25-20)14-5-3-4-6-14;2*1-2/h7-11,14,22H,3-6H2,1-2H3,(H,23,24,25);2*1-2H3.
What are the key properties of 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane?
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,3-dimethylbenzenesulfinamide;ethane has a molecular weight of 492.09 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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,3-dimethylbenzenesulfinamide;ethane is sourced from PubChem (CID 170952194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).