8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

C21H28N6OS — CID 155572255

IUPAC8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCSN1CCC(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4(C)C)c3n2)CC1
InChIInChI=1S/C21H28N6OS/c1-21(2)8-4-5-17(21)27-18-15(11-14(12-22)19(27)28)13-23-20(25-18)24-16-6-9-26(29-3)10-7-16/h11,13,16-17H,4-10H2,1-3H3,(H,23,24,25)
InChIKeyFFRDDUHIRCHPPQ-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.57
Rot. Bonds4

About 8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 155572255) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID155572255
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCSN1CCC(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4(C)C)c3n2)CC1
InChIInChI=1S/C21H28N6OS/c1-21(2)8-4-5-17(21)27-18-15(11-14(12-22)19(27)28)13-23-20(25-18)24-16-6-9-26(29-3)10-7-16/h11,13,16-17H,4-10H2,1-3H3,(H,23,24,25)
InChIKeyFFRDDUHIRCHPPQ-UHFFFAOYSA-N
XLogP3.57
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile with MolForge

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Related Compounds

2-[[1-[3-[(dimethylamino)methyl]azetidin-1-yl]sulfonylpiperidin-4-yl]amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 166904299
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
8-(2,2-dimethylcyclopentyl)-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458757
8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458968
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-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458593
6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-morpholin-4-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 164581659
4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
CID 164581640
2-[8-cyclohexyl-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]acetamide
CID 142289485
6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 164581750
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-7-oxo-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidine-6-carbonitrile;molecular hydrogen
CID 155572173

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 155572255) is 8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is CSN1CCC(Nc2ncc3cc(C#N)c(=O)n(C4CCCC4(C)C)c3n2)CC1.
What is the InChIKey of 8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is FFRDDUHIRCHPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-21(2)8-4-5-17(21)27-18-15(11-14(12-22)19(27)28)13-23-20(25-18)24-16-6-9-26(29-3)10-7-16/h11,13,16-17H,4-10H2,1-3H3,(H,23,24,25).
What are the key properties of 8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 412.56 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-dimethylcyclopentyl)-2-[(1-methylsulfanylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 155572255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).