4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide

C30H32F2N6O2S — CID 143391644

About 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide

4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide (PubChem CID 143391644) has the molecular formula C30H32F2N6O2S and a molecular weight of 578.69 g/mol. Its IUPAC name is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide
• PubChem CID: 143391644
• Molecular Formula: C30H32F2N6O2S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.23
• IUPAC Name: 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide
• SMILES: CN(C1CCN(CCc2cccc(F)c2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C30H32F2N6O2S/c1-37(27-15-19-38(20-16-27)18-14-22-3-2-4-24(32)21-22)41(39,40)28-11-9-26(10-12-28)35-30-33-17-13-29(36-30)34-25-7-5-23(31)6-8-25/h2-13,17,21,27H,14-16,18-20H2,1H3,(H2,33,34,35,36)
• InChIKey: SBQNHPQMFRXZOD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide?

The IUPAC name of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide (CID 143391644) is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide.

What is the SMILES notation for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide?

The canonical SMILES for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide is CN(C1CCN(CCc2cccc(F)c2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1.

What is the InChIKey of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide?

The InChIKey is SBQNHPQMFRXZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O2S/c1-37(27-15-19-38(20-16-27)18-14-22-3-2-4-24(32)21-22)41(39,40)28-11-9-26(10-12-28)35-30-33-17-13-29(36-30)34-25-7-5-23(31)6-8-25/h2-13,17,21,27H,14-16,18-20H2,1H3,(H2,33,34,35,36).

What are the key properties of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide?

4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide has a molecular weight of 578.69 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 143391644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).