8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

C22H30N8O5S2 — CID 164926360

About 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one

8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 164926360) has the molecular formula C22H30N8O5S2 and a molecular weight of 550.67 g/mol. Its IUPAC name is 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 164926360
• Molecular Formula: C22H30N8O5S2
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.18
• IUPAC Name: 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(CCCS(=O)(=O)n2cnc(C3CC3)n2)c1=O
• InChI: InChI=1S/C22H30N8O5S2/c1-15-12-17-13-23-22(25-18-6-9-28(10-7-18)36(2,32)33)26-20(17)29(21(15)31)8-3-11-37(34,35)30-14-24-19(27-30)16-4-5-16/h12-14,16,18H,3-11H2,1-2H3,(H,23,25,26)
• InChIKey: CGRGFPHQTAAWEH-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 162.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 164926360) is 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(CCCS(=O)(=O)n2cnc(C3CC3)n2)c1=O.

What is the InChIKey of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is CGRGFPHQTAAWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O5S2/c1-15-12-17-13-23-22(25-18-6-9-28(10-7-18)36(2,32)33)26-20(17)29(21(15)31)8-3-11-37(34,35)30-14-24-19(27-30)16-4-5-16/h12-14,16,18H,3-11H2,1-2H3,(H,23,25,26).

What are the key properties of 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one?

8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 550.67 g/mol, XLogP of 0.67, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]propyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 164926360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).