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

C26H39N5O4SSi — CID 164581829

About 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

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 (PubChem CID 164581829) has the molecular formula C26H39N5O4SSi and a molecular weight of 545.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164581829
• Molecular Formula: C26H39N5O4SSi
• Molecular Weight: 545.78 g/mol
• Exact Mass: 545.25
• IUPAC Name: 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
• SMILES: CC1(C)CN(S(C)(=O)=O)CCC1Nc1ncc2cc(C#C[Si](C)(C)C)c(=O)n([C@@H]3CCC[C@@]3(C)O)c2n1
• InChI: InChI=1S/C26H39N5O4SSi/c1-25(2)17-30(36(4,34)35)13-10-20(25)28-24-27-16-19-15-18(11-14-37(5,6)7)23(32)31(22(19)29-24)21-9-8-12-26(21,3)33/h15-16,20-21,33H,8-10,12-13,17H2,1-7H3,(H,27,28,29)/t20?,21-,26-/m1/s1
• InChIKey: HNMPUDQPHPVIKB-LTWROUIYSA-N
• XLogP: 2.97
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.78
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)CN(S(C)(=O)=O)CCC1Nc1ncc2cc(C#C[Si](C)(C)C)c(=O)n([C@@H]3CCC[C@@]3(C)O)c2n1.

What is the InChIKey of 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?

The InChIKey is HNMPUDQPHPVIKB-LTWROUIYSA-N. The full InChI is InChI=1S/C26H39N5O4SSi/c1-25(2)17-30(36(4,34)35)13-10-20(25)28-24-27-16-19-15-18(11-14-37(5,6)7)23(32)31(22(19)29-24)21-9-8-12-26(21,3)33/h15-16,20-21,33H,8-10,12-13,17H2,1-7H3,(H,27,28,29)/t20?,21-,26-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 545.78 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 164581829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).