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

C30H31N9O6S2 — CID 164925885

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

2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]acetamide (PubChem CID 164925885) has the molecular formula C30H31N9O6S2 and a molecular weight of 677.77 g/mol. Its IUPAC name is 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]acetamide
• PubChem CID: 164925885
• Molecular Formula: C30H31N9O6S2
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.18
• IUPAC Name: 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]acetamide
• SMILES: CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(CC(=O)NCc4ccc(S(=O)(=O)n5cnc(-c6ccccc6)n5)cc4)c3n2)CC1
• InChI: InChI=1S/C30H31N9O6S2/c1-46(42,43)37-15-13-24(14-16-37)34-30-32-18-23-9-12-27(41)38(29(23)35-30)19-26(40)31-17-21-7-10-25(11-8-21)47(44,45)39-20-33-28(36-39)22-5-3-2-4-6-22/h2-12,18,20,24H,13-17,19H2,1H3,(H,31,40)(H,32,34,35)
• InChIKey: VUCKRPCPKPNOJY-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 191.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]acetamide (CID 164925885) is 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]acetamide is CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(CC(=O)NCc4ccc(S(=O)(=O)n5cnc(-c6ccccc6)n5)cc4)c3n2)CC1.

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

The InChIKey is VUCKRPCPKPNOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O6S2/c1-46(42,43)37-15-13-24(14-16-37)34-30-32-18-23-9-12-27(41)38(29(23)35-30)19-26(40)31-17-21-7-10-25(11-8-21)47(44,45)39-20-33-28(36-39)22-5-3-2-4-6-22/h2-12,18,20,24H,13-17,19H2,1H3,(H,31,40)(H,32,34,35).

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

2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]acetamide has a molecular weight of 677.77 g/mol, XLogP of 1.44, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]methyl]acetamide is sourced from PubChem (CID 164925885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).