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

C24H32N6O5S — CID 164581659

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

6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-morpholin-4-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164581659) has the molecular formula C24H32N6O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is 6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-morpholin-4-ylsulfonylpiperidin-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-morpholin-4-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164581659
• Molecular Formula: C24H32N6O5S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.22
• IUPAC Name: 6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-morpholin-4-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(NC3CCN(S(=O)(=O)N4CCOCC4)CC3)nc2n([C@@H]2CCC[C@@]2(C)O)c1=O
• InChI: InChI=1S/C24H32N6O5S/c1-3-17-15-18-16-25-23(27-21(18)30(22(17)31)20-5-4-8-24(20,2)32)26-19-6-9-28(10-7-19)36(33,34)29-11-13-35-14-12-29/h1,15-16,19-20,32H,4-14H2,2H3,(H,25,26,27)/t20-,24-/m1/s1
• InChIKey: GDSCYFIBRITSFV-HYBUGGRVSA-N
• XLogP: 0.70
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-morpholin-4-ylsulfonylpiperidin-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-morpholin-4-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 164581659) is 6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-morpholin-4-ylsulfonylpiperidin-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-morpholin-4-ylsulfonylpiperidin-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-morpholin-4-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(NC3CCN(S(=O)(=O)N4CCOCC4)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-morpholin-4-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GDSCYFIBRITSFV-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H32N6O5S/c1-3-17-15-18-16-25-23(27-21(18)30(22(17)31)20-5-4-8-24(20,2)32)26-19-6-9-28(10-7-19)36(33,34)29-11-13-35-14-12-29/h1,15-16,19-20,32H,4-14H2,2H3,(H,25,26,27)/t20-,24-/m1/s1.

What are the key properties of 6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-morpholin-4-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?

6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-morpholin-4-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 516.62 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethynyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[(1-morpholin-4-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164581659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).