4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C32H38FN7O2S2 — CID 168867735

About 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 168867735) has the molecular formula C32H38FN7O2S2 and a molecular weight of 635.84 g/mol. Its IUPAC name is 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
• PubChem CID: 168867735
• Molecular Formula: C32H38FN7O2S2
• Molecular Weight: 635.84 g/mol
• Exact Mass: 635.25
• IUPAC Name: 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
• SMILES: CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)n3)s2)CC1
• InChI: InChI=1S/C32H38FN7O2S2/c1-4-44(41,42)40-15-12-24(13-16-40)31-37-29(23-5-7-25(33)8-6-23)30(43-31)27-11-14-34-32(36-27)35-26-9-10-28(22(2)21-26)39-19-17-38(3)18-20-39/h5-11,14,21,24H,4,12-13,15-20H2,1-3H3,(H,34,35,36)
• InChIKey: YPZSSNYOQITMKA-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 94.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.84
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 168867735) is 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)n3)s2)CC1.

What is the InChIKey of 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

The InChIKey is YPZSSNYOQITMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O2S2/c1-4-44(41,42)40-15-12-24(13-16-40)31-37-29(23-5-7-25(33)8-6-23)30(43-31)27-11-14-34-32(36-27)35-26-9-10-28(22(2)21-26)39-19-17-38(3)18-20-39/h5-11,14,21,24H,4,12-13,15-20H2,1-3H3,(H,34,35,36).

What are the key properties of 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?

4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 635.84 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 168867735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).