4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine

C31H35FN6O4S2 — CID 168867724

About 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine

4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 168867724) has the molecular formula C31H35FN6O4S2 and a molecular weight of 638.79 g/mol. Its IUPAC name is 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine
• PubChem CID: 168867724
• Molecular Formula: C31H35FN6O4S2
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.21
• IUPAC Name: 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine
• SMILES: CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4OC)n3)s2)CC1
• InChI: InChI=1S/C31H35FN6O4S2/c1-3-44(39,40)38-14-11-22(12-15-38)30-36-28(21-4-6-23(32)7-5-21)29(43-30)26-10-13-33-31(35-26)34-25-9-8-24(20-27(25)41-2)37-16-18-42-19-17-37/h4-10,13,20,22H,3,11-12,14-19H2,1-2H3,(H,33,34,35)
• InChIKey: GJYDCNDBRVKOIQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 168867724) is 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine.

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

The canonical SMILES for 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine is CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4OC)n3)s2)CC1.

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

The InChIKey is GJYDCNDBRVKOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O4S2/c1-3-44(39,40)38-14-11-22(12-15-38)30-36-28(21-4-6-23(32)7-5-21)29(43-30)26-10-13-33-31(35-26)34-25-9-8-24(20-27(25)41-2)37-16-18-42-19-17-37/h4-10,13,20,22H,3,11-12,14-19H2,1-2H3,(H,33,34,35).

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

4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 638.79 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 168867724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).