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

C25H28N8O5S2 — CID 164925521

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

8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164925521) has the molecular formula C25H28N8O5S2 and a molecular weight of 584.68 g/mol. Its IUPAC name is 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164925521
• Molecular Formula: C25H28N8O5S2
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.16
• IUPAC Name: 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(Cc4ccc(S(=O)(=O)n5cnc(C6CC6)n5)cc4)c3n2)CC1
• InChI: InChI=1S/C25H28N8O5S2/c1-39(35,36)31-12-10-20(11-13-31)28-25-26-14-19-6-9-22(34)32(24(19)29-25)15-17-2-7-21(8-3-17)40(37,38)33-16-27-23(30-33)18-4-5-18/h2-3,6-9,14,16,18,20H,4-5,10-13,15H2,1H3,(H,26,28,29)
• InChIKey: NZMHYMVHLLSIEX-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 162.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 164925521) is 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(Cc4ccc(S(=O)(=O)n5cnc(C6CC6)n5)cc4)c3n2)CC1.

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

The InChIKey is NZMHYMVHLLSIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O5S2/c1-39(35,36)31-12-10-20(11-13-31)28-25-26-14-19-6-9-22(34)32(24(19)29-25)15-17-2-7-21(8-3-17)40(37,38)33-16-27-23(30-33)18-4-5-18/h2-3,6-9,14,16,18,20H,4-5,10-13,15H2,1H3,(H,26,28,29).

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

8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 584.68 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164925521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).