6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one

C22H22N4O4S — CID 164581734

IUPAC6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc2cnc(Nc3ccc(S(C)(=O)=O)cc3)nc2n([C@@H]2CCC[C@@]2(C)O)c1=O
InChIInChI=1S/C22H22N4O4S/c1-4-14-12-15-13-23-21(24-16-7-9-17(10-8-16)31(3,29)30)25-19(15)26(20(14)27)18-6-5-11-22(18,2)28/h1,7-10,12-13,18,28H,5-6,11H2,2-3H3,(H,23,24,25)/t18-,22-/m1/s1
InChIKeyXTZONGZKZYDCAY-XMSQKQJNSA-N
MW438.51 g/mol
LogP2.40
Rot. Bonds4

About 6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one

6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164581734) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID164581734
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc2cnc(Nc3ccc(S(C)(=O)=O)cc3)nc2n([C@@H]2CCC[C@@]2(C)O)c1=O
InChIInChI=1S/C22H22N4O4S/c1-4-14-12-15-13-23-21(24-16-7-9-17(10-8-16)31(3,29)30)25-19(15)26(20(14)27)18-6-5-11-22(18,2)28/h1,7-10,12-13,18,28H,5-6,11H2,2-3H3,(H,23,24,25)/t18-,22-/m1/s1
InChIKeyXTZONGZKZYDCAY-XMSQKQJNSA-N
XLogP2.40
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-(methylamino)-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 170698152
4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 164581667
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
2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 164581781
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-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-piperazin-1-ylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 170777669
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 164581736
2-[(3,3-dimethyl-1-methylsulfonylpiperidin-4-yl)amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-(2-trimethylsilylethynyl)pyrido[2,3-d]pyrimidin-7-one
CID 164581829
8-(2-hydroxy-2-methylcyclopentyl)-2-[[2-[[1-(methylamino)cyclopropyl]methyl]-1,3-dihydroisoindol-5-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458964
2-[[7-[2-(dimethylamino)acetyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458959
2-[[6-[2-(dimethylamino)acetyl]-5,6,7,8-tetrahydronaphthalen-2-yl]amino]-8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458960
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

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 164581734) is 6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(S(C)(=O)=O)cc3)nc2n([C@@H]2CCC[C@@]2(C)O)c1=O.
What is the InChIKey of 6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XTZONGZKZYDCAY-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-4-14-12-15-13-23-21(24-16-7-9-17(10-8-16)31(3,29)30)25-19(15)26(20(14)27)18-6-5-11-22(18,2)28/h1,7-10,12-13,18,28H,5-6,11H2,2-3H3,(H,23,24,25)/t18-,22-/m1/s1.
What are the key properties of 6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 438.51 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-(4-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164581734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).