N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide

C35H38FN7O3S2 — CID 58575814

About N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide

N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide (PubChem CID 58575814) has the molecular formula C35H38FN7O3S2 and a molecular weight of 687.87 g/mol. Its IUPAC name is N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide
• PubChem CID: 58575814
• Molecular Formula: C35H38FN7O3S2
• Molecular Weight: 687.87 g/mol
• Exact Mass: 687.25
• IUPAC Name: N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide
• SMILES: CCc1nc(-c2ccc(F)c(NS(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3OC)n2)s1
• InChI: InChI=1S/C35H38FN7O3S2/c1-5-32-40-33(24-11-13-27(36)30(21-24)41-48(44,45)26-9-7-6-8-10-26)34(47-32)29-15-16-37-35(39-29)38-28-14-12-25(22-31(28)46-4)43-19-17-42(18-20-43)23(2)3/h6-16,21-23,41H,5,17-20H2,1-4H3,(H,37,38,39)
• InChIKey: ACYRJROIMWFFIA-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.87
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide?

The IUPAC name of N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide (CID 58575814) is N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide.

What is the SMILES notation for N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide?

The canonical SMILES for N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide is CCc1nc(-c2ccc(F)c(NS(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc(N4CCN(C(C)C)CC4)cc3OC)n2)s1.

What is the InChIKey of N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide?

The InChIKey is ACYRJROIMWFFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O3S2/c1-5-32-40-33(24-11-13-27(36)30(21-24)41-48(44,45)26-9-7-6-8-10-26)34(47-32)29-15-16-37-35(39-29)38-28-14-12-25(22-31(28)46-4)43-19-17-42(18-20-43)23(2)3/h6-16,21-23,41H,5,17-20H2,1-4H3,(H,37,38,39).

What are the key properties of N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide?

N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide has a molecular weight of 687.87 g/mol, XLogP of 7.05, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-ethyl-5-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 58575814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).