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

C23H30N6O4S — CID 166904550

About 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

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 (PubChem CID 166904550) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 166904550
• Molecular Formula: C23H30N6O4S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.20
• IUPAC Name: 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
• SMILES: C=CC(C)S(=O)(=O)N1CCC(Nc2ncc3cc(C#N)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1
• InChI: InChI=1S/C23H30N6O4S/c1-4-15(2)34(32,33)28-10-7-18(8-11-28)26-22-25-14-17-12-16(13-24)21(30)29(20(17)27-22)19-6-5-9-23(19,3)31/h4,12,14-15,18-19,31H,1,5-11H2,2-3H3,(H,25,26,27)/t15?,19-,23-/m1/s1
• InChIKey: BXEGJNZZSSLLPJ-CAKTUZRTSA-N
• XLogP: 1.92
• TPSA: 141.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(C)S(=O)(=O)N1CCC(Nc2ncc3cc(C#N)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1.

What is the InChIKey of 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?

The InChIKey is BXEGJNZZSSLLPJ-CAKTUZRTSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-4-15(2)34(32,33)28-10-7-18(8-11-28)26-22-25-14-17-12-16(13-24)21(30)29(20(17)27-22)19-6-5-9-23(19,3)31/h4,12,14-15,18-19,31H,1,5-11H2,2-3H3,(H,25,26,27)/t15?,19-,23-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 486.60 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166904550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).