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

C30H42FN7S2 — CID 172570309

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

4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 172570309) has the molecular formula C30H42FN7S2 and a molecular weight of 583.85 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidin-2-amine
• PubChem CID: 172570309
• Molecular Formula: C30H42FN7S2
• Molecular Weight: 583.85 g/mol
• Exact Mass: 583.29
• IUPAC Name: 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidin-2-amine
• SMILES: CCCSNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC3CCN(C4CCNCC4)CC3)n2)c1F
• InChI: InChI=1S/C30H42FN7S2/c1-5-19-39-37-23-8-6-7-22(25(23)31)26-27(40-28(36-26)30(2,3)4)24-11-16-33-29(35-24)34-20-12-17-38(18-13-20)21-9-14-32-15-10-21/h6-8,11,16,20-21,32,37H,5,9-10,12-15,17-19H2,1-4H3,(H,33,34,35)
• InChIKey: FXHTVFWCIBOJFU-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 78.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.85
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(1-piperidin-4-ylpiperidin-4-yl)pyrimidin-2-amine?

The IUPAC name of 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidin-2-amine (CID 172570309) is 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpiperidin-4-yl)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-(1-piperidin-4-ylpiperidin-4-yl)pyrimidin-2-amine?

The canonical SMILES for 4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidin-2-amine is CCCSNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC3CCN(C4CCNCC4)CC3)n2)c1F.

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

The InChIKey is FXHTVFWCIBOJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN7S2/c1-5-19-39-37-23-8-6-7-22(25(23)31)26-27(40-28(36-26)30(2,3)4)24-11-16-33-29(35-24)34-20-12-17-38(18-13-20)21-9-14-32-15-10-21/h6-8,11,16,20-21,32,37H,5,9-10,12-15,17-19H2,1-4H3,(H,33,34,35).

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

4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 583.85 g/mol, XLogP of 6.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-(1-piperidin-4-ylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 172570309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).