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

C24H29N7O4S — CID 164581750

About 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

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 (PubChem CID 164581750) has the molecular formula C24H29N7O4S and a molecular weight of 511.61 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164581750
• Molecular Formula: C24H29N7O4S
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.20
• IUPAC Name: 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
• SMILES: C#Cc1cc2cnc(NC3CCN(S(=O)(=O)c4ccnn4C)CC3)nc2n([C@@H]2CCC[C@@]2(C)O)c1=O
• InChI: InChI=1S/C24H29N7O4S/c1-4-16-14-17-15-25-23(28-21(17)31(22(16)32)19-6-5-10-24(19,2)33)27-18-8-12-30(13-9-18)36(34,35)20-7-11-26-29(20)3/h1,7,11,14-15,18-19,33H,5-6,8-10,12-13H2,2-3H3,(H,25,27,28)/t19-,24-/m1/s1
• InChIKey: GZFBPWJQNDMEIO-NTKDMRAZSA-N
• XLogP: 1.25
• TPSA: 135.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C#Cc1cc2cnc(NC3CCN(S(=O)(=O)c4ccnn4C)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-[[1-(2-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GZFBPWJQNDMEIO-NTKDMRAZSA-N. The full InChI is InChI=1S/C24H29N7O4S/c1-4-16-14-17-15-25-23(28-21(17)31(22(16)32)19-6-5-10-24(19,2)33)27-18-8-12-30(13-9-18)36(34,35)20-7-11-26-29(20)3/h1,7,11,14-15,18-19,33H,5-6,8-10,12-13H2,2-3H3,(H,25,27,28)/t19-,24-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 511.61 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164581750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).