8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen

C20H25F3N6O3S — CID 155572173

IUPAC8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen
SMILESN#Cc1cc2cnc(NC3CCN(S(=O)(=O)CC(F)(F)F)CC3)nc2n(C2CCCC2)c1=O.[H][H]
InChIInChI=1S/C20H23F3N6O3S.H2/c21-20(22,23)12-33(31,32)28-7-5-15(6-8-28)26-19-25-11-14-9-13(10-24)18(30)29(17(14)27-19)16-3-1-2-4-16;/h9,11,15-16H,1-8,12H2,(H,25,26,27);1H
InChIKeyXWFYSMMTBUIZPD-UHFFFAOYSA-N
MW486.52 g/mol
LogP2.79
Rot. Bonds5

About 8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen

8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen (PubChem CID 155572173) has the molecular formula C20H25F3N6O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen.

Molecular Properties

Compound Name8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen
PubChem CID155572173
Molecular FormulaC20H25F3N6O3S
Molecular Weight486.52 g/mol
Exact Mass486.17
IUPAC Name8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen
SMILESN#Cc1cc2cnc(NC3CCN(S(=O)(=O)CC(F)(F)F)CC3)nc2n(C2CCCC2)c1=O.[H][H]
InChIInChI=1S/C20H23F3N6O3S.H2/c21-20(22,23)12-33(31,32)28-7-5-15(6-8-28)26-19-25-11-14-9-13(10-24)18(30)29(17(14)27-19)16-3-1-2-4-16;/h9,11,15-16H,1-8,12H2,(H,25,26,27);1H
InChIKeyXWFYSMMTBUIZPD-UHFFFAOYSA-N
XLogP2.79
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458968
8-cyclopentyl-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458593
8-cyclopentyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine
CID 167674624
8-cyclopentyl-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458866
8-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458765
8-cyclopentyl-7-oxo-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458571
8-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054
2-[(1-but-3-en-2-ylsulfonylpiperidin-4-yl)amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 166904550
ethyl 2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetate
CID 134247619
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
2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 134257214
8-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155459013

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen?
The IUPAC name of 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) is 8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen.
What is the SMILES notation for 8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen?
The canonical SMILES for 8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen is N#Cc1cc2cnc(NC3CCN(S(=O)(=O)CC(F)(F)F)CC3)nc2n(C2CCCC2)c1=O.[H][H].
What is the InChIKey of 8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen?
The InChIKey is XWFYSMMTBUIZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O3S.H2/c21-20(22,23)12-33(31,32)28-7-5-15(6-8-28)26-19-25-11-14-9-13(10-24)18(30)29(17(14)27-19)16-3-1-2-4-16;/h9,11,15-16H,1-8,12H2,(H,25,26,27);1H.
What are the key properties of 8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen?
8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen has a molecular weight of 486.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen is sourced from PubChem (CID 155572173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).