2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile

C21H28N6O3S — CID 134257184

IUPAC2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile
SMILESC[C@H]1CCC[C@H]1n1c(=O)c(CC#N)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C21H28N6O3S/c1-14-4-3-5-18(14)27-19-16(12-15(6-9-22)20(27)28)13-23-21(25-19)24-17-7-10-26(11-8-17)31(2,29)30/h12-14,17-18H,3-8,10-11H2,1-2H3,(H,23,24,25)/t14-,18+/m0/s1
InChIKeyORLVCVJFHIDMLY-KBXCAEBGSA-N
MW444.56 g/mol
LogP2.05
Rot. Bonds5

About 2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile

2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile (PubChem CID 134257184) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile
PubChem CID134257184
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile
SMILESC[C@H]1CCC[C@H]1n1c(=O)c(CC#N)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C21H28N6O3S/c1-14-4-3-5-18(14)27-19-16(12-15(6-9-22)20(27)28)13-23-21(25-19)24-17-7-10-26(11-8-17)31(2,29)30/h12-14,17-18H,3-8,10-11H2,1-2H3,(H,23,24,25)/t14-,18+/m0/s1
InChIKeyORLVCVJFHIDMLY-KBXCAEBGSA-N
XLogP2.05
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(methoxymethyl)-8-[(1S,2R)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253069
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
ethyl 2-[8-cyclopentyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetate
CID 134247619
8-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054
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-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155459013
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-[(1S,2S,3S)-3-hydroxy-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253161
CID 174093131
CID 174093131
6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 164925501
6-(difluoromethyl)-8-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 167189811

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile?
The IUPAC name of 2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile (CID 134257184) is 2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile.
What is the SMILES notation for 2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile?
The canonical SMILES for 2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile is C[C@H]1CCC[C@H]1n1c(=O)c(CC#N)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21.
What is the InChIKey of 2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile?
The InChIKey is ORLVCVJFHIDMLY-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-14-4-3-5-18(14)27-19-16(12-15(6-9-22)20(27)28)13-23-21(25-19)24-17-7-10-26(11-8-17)31(2,29)30/h12-14,17-18H,3-8,10-11H2,1-2H3,(H,23,24,25)/t14-,18+/m0/s1.
What are the key properties of 2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile?
2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile has a molecular weight of 444.56 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(1R,2S)-2-methylcyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetonitrile is sourced from PubChem (CID 134257184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).