4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine

C32H39FN6S2 — CID 172570458

About 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine

4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine (PubChem CID 172570458) has the molecular formula C32H39FN6S2 and a molecular weight of 590.84 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
• PubChem CID: 172570458
• Molecular Formula: C32H39FN6S2
• Molecular Weight: 590.84 g/mol
• Exact Mass: 590.27
• IUPAC Name: 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
• SMILES: CCCSNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(C4CCN(C)CC4)cc3)n2)c1F
• InChI: InChI=1S/C32H39FN6S2/c1-6-20-40-38-25-9-7-8-24(27(25)33)28-29(41-30(37-28)32(2,3)4)26-14-17-34-31(36-26)35-23-12-10-21(11-13-23)22-15-18-39(5)19-16-22/h7-14,17,22,38H,6,15-16,18-20H2,1-5H3,(H,34,35,36)
• InChIKey: QQYRENZXURNSNK-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 65.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.84
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine (CID 172570458) is 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine is CCCSNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(C4CCN(C)CC4)cc3)n2)c1F.

What is the InChIKey of 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?

The InChIKey is QQYRENZXURNSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6S2/c1-6-20-40-38-25-9-7-8-24(27(25)33)28-29(41-30(37-28)32(2,3)4)26-14-17-34-31(36-26)35-23-12-10-21(11-13-23)22-15-18-39(5)19-16-22/h7-14,17,22,38H,6,15-16,18-20H2,1-5H3,(H,34,35,36).

What are the key properties of 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine?

4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine has a molecular weight of 590.84 g/mol, XLogP of 8.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 172570458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).