2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C28H28N8O5S2 — CID 164926258

About 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164926258) has the molecular formula C28H28N8O5S2 and a molecular weight of 620.72 g/mol. Its IUPAC name is 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164926258
• Molecular Formula: C28H28N8O5S2
• Molecular Weight: 620.72 g/mol
• Exact Mass: 620.16
• IUPAC Name: 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(Cc4ccc(S(=O)(=O)n5cnc(-c6ccccc6)n5)cc4)c3n2)CC1
• InChI: InChI=1S/C28H28N8O5S2/c1-42(38,39)34-15-13-23(14-16-34)31-28-29-17-22-9-12-25(37)35(27(22)32-28)18-20-7-10-24(11-8-20)43(40,41)36-19-30-26(33-36)21-5-3-2-4-6-21/h2-12,17,19,23H,13-16,18H2,1H3,(H,29,31,32)
• InChIKey: PBGZJZQYFLAMHW-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 162.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.72
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 164926258) is 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(Cc4ccc(S(=O)(=O)n5cnc(-c6ccccc6)n5)cc4)c3n2)CC1.

What is the InChIKey of 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is PBGZJZQYFLAMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O5S2/c1-42(38,39)34-15-13-23(14-16-34)31-28-29-17-22-9-12-25(37)35(27(22)32-28)18-20-7-10-24(11-8-20)43(40,41)36-19-30-26(33-36)21-5-3-2-4-6-21/h2-12,17,19,23H,13-16,18H2,1H3,(H,29,31,32).

What are the key properties of 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 620.72 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164926258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).