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

C21H24ClN5O2S — CID 170953422

IUPAC4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide
SMILESCc1cc(S(=O)N(C)C)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1
InChIInChI=1S/C21H24ClN5O2S/c1-13-10-16(30(29)26(2)3)8-9-18(13)24-21-23-12-14-11-17(22)20(28)27(19(14)25-21)15-6-4-5-7-15/h8-12,15H,4-7H2,1-3H3,(H,23,24,25)
InChIKeyUPBGQKOJCVNPGR-UHFFFAOYSA-N
MW445.98 g/mol
LogP4.20
Rot. Bonds5

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

4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide (PubChem CID 170953422) has the molecular formula C21H24ClN5O2S and a molecular weight of 445.98 g/mol. Its IUPAC name is 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide.

Molecular Properties

Compound Name4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide
PubChem CID170953422
Molecular FormulaC21H24ClN5O2S
Molecular Weight445.98 g/mol
Exact Mass445.13
IUPAC Name4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide
SMILESCc1cc(S(=O)N(C)C)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1
InChIInChI=1S/C21H24ClN5O2S/c1-13-10-16(30(29)26(2)3)8-9-18(13)24-21-23-12-14-11-17(22)20(28)27(19(14)25-21)15-6-4-5-7-15/h8-12,15H,4-7H2,1-3H3,(H,23,24,25)
InChIKeyUPBGQKOJCVNPGR-UHFFFAOYSA-N
XLogP4.20
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 54.20
H-Bond Donors ≤ 51
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,3-dimethylbenzenesulfinamide;ethane
CID 170952194
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-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 174308141
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
6-chloro-8-cyclopentyl-2-[2-methyl-4-(propan-2-ylamino)sulfanylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 170951887
2-(4-tert-butylsulfanyl-2-methylanilino)-6-chloro-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one;ethane
CID 170953967
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-[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-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfinylanilino]-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
CID 170953352

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide?
The IUPAC name of 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide (CID 170953422) is 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide.
What is the SMILES notation for 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide?
The canonical SMILES for 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide is Cc1cc(S(=O)N(C)C)ccc1Nc1ncc2cc(Cl)c(=O)n(C3CCCC3)c2n1.
What is the InChIKey of 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide?
The InChIKey is UPBGQKOJCVNPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2S/c1-13-10-16(30(29)26(2)3)8-9-18(13)24-21-23-12-14-11-17(22)20(28)27(19(14)25-21)15-6-4-5-7-15/h8-12,15H,4-7H2,1-3H3,(H,23,24,25).
What are the key properties of 4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide?
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide has a molecular weight of 445.98 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 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,N,3-trimethylbenzenesulfinamide is sourced from PubChem (CID 170953422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).