4-[2-[2-methyl-4-(methylaminomethyl)phenyl]-1,3-thiazol-5-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C23H27F3N6S2 — CID 169183725

About 4-[2-[2-methyl-4-(methylaminomethyl)phenyl]-1,3-thiazol-5-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

4-[2-[2-methyl-4-(methylaminomethyl)phenyl]-1,3-thiazol-5-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 169183725) has the molecular formula C23H27F3N6S2 and a molecular weight of 508.64 g/mol. Its IUPAC name is 4-[2-[2-methyl-4-(methylaminomethyl)phenyl]-1,3-thiazol-5-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-[2-methyl-4-(methylaminomethyl)phenyl]-1,3-thiazol-5-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 169183725
• Molecular Formula: C23H27F3N6S2
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.17
• IUPAC Name: 4-[2-[2-methyl-4-(methylaminomethyl)phenyl]-1,3-thiazol-5-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: CNCc1ccc(-c2ncc(-c3nc(NC4CCN(SC)CC4)ncc3C(F)(F)F)s2)c(C)c1
• InChI: InChI=1S/C23H27F3N6S2/c1-14-10-15(11-27-2)4-5-17(14)21-28-13-19(34-21)20-18(23(24,25)26)12-29-22(31-20)30-16-6-8-32(33-3)9-7-16/h4-5,10,12-13,16,27H,6-9,11H2,1-3H3,(H,29,30,31)
• InChIKey: CKPRHVWPFDHRQJ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 65.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[2-methyl-4-(methylaminomethyl)phenyl]-1,3-thiazol-5-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 169183725) is 4-[2-[2-methyl-4-(methylaminomethyl)phenyl]-1,3-thiazol-5-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

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

The canonical SMILES for 4-[2-[2-methyl-4-(methylaminomethyl)phenyl]-1,3-thiazol-5-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CNCc1ccc(-c2ncc(-c3nc(NC4CCN(SC)CC4)ncc3C(F)(F)F)s2)c(C)c1.

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

The InChIKey is CKPRHVWPFDHRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6S2/c1-14-10-15(11-27-2)4-5-17(14)21-28-13-19(34-21)20-18(23(24,25)26)12-29-22(31-20)30-16-6-8-32(33-3)9-7-16/h4-5,10,12-13,16,27H,6-9,11H2,1-3H3,(H,29,30,31).

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

4-[2-[2-methyl-4-(methylaminomethyl)phenyl]-1,3-thiazol-5-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 508.64 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-methyl-4-(methylaminomethyl)phenyl]-1,3-thiazol-5-yl]-N-(1-methylsulfanylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 169183725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).