N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide

C26H29N9O6S2 — CID 164926004

About N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide

N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide (PubChem CID 164926004) has the molecular formula C26H29N9O6S2 and a molecular weight of 627.71 g/mol. Its IUPAC name is N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide
• PubChem CID: 164926004
• Molecular Formula: C26H29N9O6S2
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.17
• IUPAC Name: N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide
• SMILES: CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(CC(=O)Nc4ccc(S(=O)(=O)n5cnc(C6CC6)n5)cc4)c3n2)CC1
• InChI: InChI=1S/C26H29N9O6S2/c1-42(38,39)33-12-10-20(11-13-33)30-26-27-14-18-4-9-23(37)34(25(18)31-26)15-22(36)29-19-5-7-21(8-6-19)43(40,41)35-16-28-24(32-35)17-2-3-17/h4-9,14,16-17,20H,2-3,10-13,15H2,1H3,(H,29,36)(H,27,30,31)
• InChIKey: FTXCUVMKZSSOOR-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 191.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide (CID 164926004) is N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide.

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

The canonical SMILES for N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide is CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(CC(=O)Nc4ccc(S(=O)(=O)n5cnc(C6CC6)n5)cc4)c3n2)CC1.

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

The InChIKey is FTXCUVMKZSSOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O6S2/c1-42(38,39)33-12-10-20(11-13-33)30-26-27-14-18-4-9-23(37)34(25(18)31-26)15-22(36)29-19-5-7-21(8-6-19)43(40,41)35-16-28-24(32-35)17-2-3-17/h4-9,14,16-17,20H,2-3,10-13,15H2,1H3,(H,29,36)(H,27,30,31).

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

N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide has a molecular weight of 627.71 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide is sourced from PubChem (CID 164926004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).