8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride

C22H25ClF3N5O3S — CID 162326219

IUPAC8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
SMILESCc1ccccc1-c1cc2cnc(NC3CCN(S(=O)(=O)CC(F)(F)F)CC3)nc2n(C)c1=O.Cl
InChIInChI=1S/C22H24F3N5O3S.ClH/c1-14-5-3-4-6-17(14)18-11-15-12-26-21(28-19(15)29(2)20(18)31)27-16-7-9-30(10-8-16)34(32,33)13-22(23,24)25;/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,26,27,28);1H
InChIKeyYRRWKSWKXBQEOZ-UHFFFAOYSA-N
MW531.99 g/mol
LogP3.49
Rot. Bonds5

About 8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride

8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride (PubChem CID 162326219) has the molecular formula C22H25ClF3N5O3S and a molecular weight of 531.99 g/mol. Its IUPAC name is 8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride.

Molecular Properties

Compound Name8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
PubChem CID162326219
Molecular FormulaC22H25ClF3N5O3S
Molecular Weight531.99 g/mol
Exact Mass531.13
IUPAC Name8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
SMILESCc1ccccc1-c1cc2cnc(NC3CCN(S(=O)(=O)CC(F)(F)F)CC3)nc2n(C)c1=O.Cl
InChIInChI=1S/C22H24F3N5O3S.ClH/c1-14-5-3-4-6-17(14)18-11-15-12-26-21(28-19(15)29(2)20(18)31)27-16-7-9-30(10-8-16)34(32,33)13-22(23,24)25;/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,26,27,28);1H
InChIKeyYRRWKSWKXBQEOZ-UHFFFAOYSA-N
XLogP3.49
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.99
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-methyl-6-(2-methylphenyl)-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 159644051
8-methyl-6-(2-methylphenyl)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162333954
2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 59913222
2-[(1-acetylpiperidin-4-yl)amino]-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 23551756
2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 134257214
6-(2-chlorophenyl)-8-(2-fluoroethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551699
4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide
CID 68934369
8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen
CID 155572173
2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162324159
2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162334766
2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one
CID 143271670
4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 68738677

Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The IUPAC name of 8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride (CID 162326219) is 8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride.
What is the SMILES notation for 8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The canonical SMILES for 8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride is Cc1ccccc1-c1cc2cnc(NC3CCN(S(=O)(=O)CC(F)(F)F)CC3)nc2n(C)c1=O.Cl.
What is the InChIKey of 8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The InChIKey is YRRWKSWKXBQEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S.ClH/c1-14-5-3-4-6-17(14)18-11-15-12-26-21(28-19(15)29(2)20(18)31)27-16-7-9-30(10-8-16)34(32,33)13-22(23,24)25;/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,26,27,28);1H.
What are the key properties of 8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride?
8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride has a molecular weight of 531.99 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 162326219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).