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

C22H24N8O5S2 — CID 164925905

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

2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925905) has the molecular formula C22H24N8O5S2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164925905
• Molecular Formula: C22H24N8O5S2
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.13
• IUPAC Name: 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(Cc4ccc(S(=O)(=O)n5cncn5)cc4)c3n2)CC1
• InChI: InChI=1S/C22H24N8O5S2/c1-36(32,33)28-10-8-18(9-11-28)26-22-24-12-17-4-7-20(31)29(21(17)27-22)13-16-2-5-19(6-3-16)37(34,35)30-15-23-14-25-30/h2-7,12,14-15,18H,8-11,13H2,1H3,(H,24,26,27)
• InChIKey: ACNODPYGEIBMBV-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 162.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	0.50
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-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 164925905) is 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(Cc4ccc(S(=O)(=O)n5cncn5)cc4)c3n2)CC1.

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

The InChIKey is ACNODPYGEIBMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O5S2/c1-36(32,33)28-10-8-18(9-11-28)26-22-24-12-17-4-7-20(31)29(21(17)27-22)13-16-2-5-19(6-3-16)37(34,35)30-15-23-14-25-30/h2-7,12,14-15,18H,8-11,13H2,1H3,(H,24,26,27).

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

2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-[[4-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 544.62 g/mol, XLogP of 0.50, 7 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-(1,2,4-triazol-1-ylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).