4-[[[2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetyl]amino]methyl]benzenesulfonyl fluoride

C22H25FN6O6S2 — CID 164925622

About 4-[[[2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetyl]amino]methyl]benzenesulfonyl fluoride

4-[[[2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetyl]amino]methyl]benzenesulfonyl fluoride (PubChem CID 164925622) has the molecular formula C22H25FN6O6S2 and a molecular weight of 552.61 g/mol. Its IUPAC name is 4-[[[2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetyl]amino]methyl]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 4-[[[2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetyl]amino]methyl]benzenesulfonyl fluoride
• PubChem CID: 164925622
• Molecular Formula: C22H25FN6O6S2
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.13
• IUPAC Name: 4-[[[2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetyl]amino]methyl]benzenesulfonyl fluoride
• SMILES: CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(CC(=O)NCc4ccc(S(=O)(=O)F)cc4)c3n2)CC1
• InChI: InChI=1S/C22H25FN6O6S2/c1-36(32,33)28-10-8-17(9-11-28)26-22-25-13-16-4-7-20(31)29(21(16)27-22)14-19(30)24-12-15-2-5-18(6-3-15)37(23,34)35/h2-7,13,17H,8-12,14H2,1H3,(H,24,30)(H,25,26,27)
• InChIKey: BUBROVNAHRDNNW-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 160.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetyl]amino]methyl]benzenesulfonyl fluoride?

The IUPAC name of 4-[[[2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetyl]amino]methyl]benzenesulfonyl fluoride (CID 164925622) is 4-[[[2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetyl]amino]methyl]benzenesulfonyl fluoride.

What is the SMILES notation for 4-[[[2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetyl]amino]methyl]benzenesulfonyl fluoride?

The canonical SMILES for 4-[[[2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetyl]amino]methyl]benzenesulfonyl fluoride is CS(=O)(=O)N1CCC(Nc2ncc3ccc(=O)n(CC(=O)NCc4ccc(S(=O)(=O)F)cc4)c3n2)CC1.

What is the InChIKey of 4-[[[2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetyl]amino]methyl]benzenesulfonyl fluoride?

The InChIKey is BUBROVNAHRDNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O6S2/c1-36(32,33)28-10-8-17(9-11-28)26-22-25-13-16-4-7-20(31)29(21(16)27-22)14-19(30)24-12-15-2-5-18(6-3-15)37(23,34)35/h2-7,13,17H,8-12,14H2,1H3,(H,24,30)(H,25,26,27).

What are the key properties of 4-[[[2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetyl]amino]methyl]benzenesulfonyl fluoride?

4-[[[2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetyl]amino]methyl]benzenesulfonyl fluoride has a molecular weight of 552.61 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetyl]amino]methyl]benzenesulfonyl fluoride is sourced from PubChem (CID 164925622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).