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

C25H28N10O7S2 — CID 164926256

About N-[4-[(3-acetamido-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-acetamido-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 164926256) has the molecular formula C25H28N10O7S2 and a molecular weight of 644.70 g/mol. Its IUPAC name is N-[4-[(3-acetamido-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-acetamido-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: 164926256
• Molecular Formula: C25H28N10O7S2
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.16
• IUPAC Name: N-[4-[(3-acetamido-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: CC(=O)Nc1ncn(S(=O)(=O)c2ccc(NC(=O)Cn3c(=O)ccc4cnc(NC5CCN(S(C)(=O)=O)CC5)nc43)cc2)n1
• InChI: InChI=1S/C25H28N10O7S2/c1-16(36)28-25-27-15-35(32-25)44(41,42)20-6-4-18(5-7-20)29-21(37)14-34-22(38)8-3-17-13-26-24(31-23(17)34)30-19-9-11-33(12-10-19)43(2,39)40/h3-8,13,15,19H,9-12,14H2,1-2H3,(H,29,37)(H,26,30,31)(H,28,32,36)
• InChIKey: YRRNSGAXEHYFGA-UHFFFAOYSA-N
• XLogP: 0.05
• TPSA: 220.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.70
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-acetamido-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-acetamido-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 164926256) is N-[4-[(3-acetamido-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-acetamido-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-acetamido-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 CC(=O)Nc1ncn(S(=O)(=O)c2ccc(NC(=O)Cn3c(=O)ccc4cnc(NC5CCN(S(C)(=O)=O)CC5)nc43)cc2)n1.

What is the InChIKey of N-[4-[(3-acetamido-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 YRRNSGAXEHYFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N10O7S2/c1-16(36)28-25-27-15-35(32-25)44(41,42)20-6-4-18(5-7-20)29-21(37)14-34-22(38)8-3-17-13-26-24(31-23(17)34)30-19-9-11-33(12-10-19)43(2,39)40/h3-8,13,15,19H,9-12,14H2,1-2H3,(H,29,37)(H,26,30,31)(H,28,32,36).

What are the key properties of N-[4-[(3-acetamido-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-acetamido-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 644.70 g/mol, XLogP of 0.05, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-acetamido-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 164926256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).