4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C28H36FN7O2S — CID 59828510

About 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 59828510) has the molecular formula C28H36FN7O2S and a molecular weight of 553.71 g/mol. Its IUPAC name is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
• PubChem CID: 59828510
• Molecular Formula: C28H36FN7O2S
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.26
• IUPAC Name: 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
• SMILES: CN1CCC(N(CCN2CCCC2)S(=O)(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1
• InChI: InChI=1S/C28H36FN7O2S/c1-34-18-13-25(14-19-34)36(21-20-35-16-2-3-17-35)39(37,38)26-10-8-24(9-11-26)32-28-30-15-12-27(33-28)31-23-6-4-22(29)5-7-23/h4-12,15,25H,2-3,13-14,16-21H2,1H3,(H2,30,31,32,33)
• InChIKey: ZQNSIPMYPJMZLI-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

The IUPAC name of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 59828510) is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

What is the SMILES notation for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

The canonical SMILES for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is CN1CCC(N(CCN2CCCC2)S(=O)(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1.

What is the InChIKey of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

The InChIKey is ZQNSIPMYPJMZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O2S/c1-34-18-13-25(14-19-34)36(21-20-35-16-2-3-17-35)39(37,38)26-10-8-24(9-11-26)32-28-30-15-12-27(33-28)31-23-6-4-22(29)5-7-23/h4-12,15,25H,2-3,13-14,16-21H2,1H3,(H2,30,31,32,33).

What are the key properties of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?

4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 553.71 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 59828510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).