6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one

C25H29ClF3N5O3S — CID 170951984

IUPAC6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(S(=O)(=O)N2CCC(C(C)C)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C(C)C(F)(F)F)c2n1
InChIInChI=1S/C25H29ClF3N5O3S/c1-14(2)17-7-9-33(10-8-17)38(36,37)19-5-6-21(15(3)11-19)31-24-30-13-18-12-20(26)23(35)34(22(18)32-24)16(4)25(27,28)29/h5-6,11-14,16-17H,7-10H2,1-4H3,(H,30,31,32)
InChIKeyWANHNXZYOVPTNG-UHFFFAOYSA-N
MW572.05 g/mol
LogP5.68
Rot. Bonds6

About 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one

6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 170951984) has the molecular formula C25H29ClF3N5O3S and a molecular weight of 572.05 g/mol. Its IUPAC name is 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID170951984
Molecular FormulaC25H29ClF3N5O3S
Molecular Weight572.05 g/mol
Exact Mass571.16
IUPAC Name6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(S(=O)(=O)N2CCC(C(C)C)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C(C)C(F)(F)F)c2n1
InChIInChI=1S/C25H29ClF3N5O3S/c1-14(2)17-7-9-33(10-8-17)38(36,37)19-5-6-21(15(3)11-19)31-24-30-13-18-12-20(26)23(35)34(22(18)32-24)16(4)25(27,28)29/h5-6,11-14,16-17H,7-10H2,1-4H3,(H,30,31,32)
InChIKeyWANHNXZYOVPTNG-UHFFFAOYSA-N
XLogP5.68
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.05
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide
CID 170954005
N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171598582
6-chloro-8-(1-cyclopropylethyl)-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 171598714
6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 171599036
6-chloro-8-cyclopentyl-2-[2-methyl-4-(2-methylpropylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171598517
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-ethyl-3-methylbenzenesulfonamide
CID 170952792
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N-cyclohexyl-3-methylbenzenesulfonamide
CID 174308510
6-chloro-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 170954436
6-chloro-8-cyclopentyl-2-[4-(dimethylaminosulfonimidoyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7-one
CID 174308141
6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 170954194
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-[(3-propan-2-yl-3-azaspiro[5.5]undecan-9-yl)sulfinyl]anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 170952988

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one (CID 170951984) is 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one is Cc1cc(S(=O)(=O)N2CCC(C(C)C)CC2)ccc1Nc1ncc2cc(Cl)c(=O)n(C(C)C(F)(F)F)c2n1.
What is the InChIKey of 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WANHNXZYOVPTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N5O3S/c1-14(2)17-7-9-33(10-8-17)38(36,37)19-5-6-21(15(3)11-19)31-24-30-13-18-12-20(26)23(35)34(22(18)32-24)16(4)25(27,28)29/h5-6,11-14,16-17H,7-10H2,1-4H3,(H,30,31,32).
What are the key properties of 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one?
6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 572.05 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170951984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).