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

C33H40FN7O2S2 — CID 168867723

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

4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 168867723) has the molecular formula C33H40FN7O2S2 and a molecular weight of 649.86 g/mol. Its IUPAC name is 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[4-(4-propan-2-ylpiperazin-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-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine
• PubChem CID: 168867723
• Molecular Formula: C33H40FN7O2S2
• Molecular Weight: 649.86 g/mol
• Exact Mass: 649.27
• IUPAC Name: 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine
• SMILES: CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C(C)C)CC5)cc4)n3)s2)CC1
• InChI: InChI=1S/C33H40FN7O2S2/c1-4-45(42,43)41-17-14-25(15-18-41)32-38-30(24-5-7-26(34)8-6-24)31(44-32)29-13-16-35-33(37-29)36-27-9-11-28(12-10-27)40-21-19-39(20-22-40)23(2)3/h5-13,16,23,25H,4,14-15,17-22H2,1-3H3,(H,35,36,37)
• InChIKey: KVEHUAVUNMNEFB-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 94.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.86
LogP ≤ 5	6.21
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-[4-(4-propan-2-ylpiperazin-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-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 168867723) is 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[4-(4-propan-2-ylpiperazin-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-[4-(4-propan-2-ylpiperazin-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-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C(C)C)CC5)cc4)n3)s2)CC1.

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

The InChIKey is KVEHUAVUNMNEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN7O2S2/c1-4-45(42,43)41-17-14-25(15-18-41)32-38-30(24-5-7-26(34)8-6-24)31(44-32)29-13-16-35-33(37-29)36-27-9-11-28(12-10-27)40-21-19-39(20-22-40)23(2)3/h5-13,16,23,25H,4,14-15,17-22H2,1-3H3,(H,35,36,37).

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

4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 649.86 g/mol, XLogP of 6.21, 9 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-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 168867723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).