5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(4-fluorophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

C27H13ClF7N7O2S2 — CID 161163352

About 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(4-fluorophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(4-fluorophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 161163352) has the molecular formula C27H13ClF7N7O2S2 and a molecular weight of 700.02 g/mol. Its IUPAC name is 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(4-fluorophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(4-fluorophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 161163352
• Molecular Formula: C27H13ClF7N7O2S2
• Molecular Weight: 700.02 g/mol
• Exact Mass: 699.01
• IUPAC Name: 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(4-fluorophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: FC(F)(F)c1cc2c(Cl)nc(-c3ccno3)nc2s1.Fc1ccc(CNc2nc(-c3ccno3)nc3sc(C(F)(F)F)cc23)cc1
• InChI: InChI=1S/C17H10F4N4OS.C10H3ClF3N3OS/c18-10-3-1-9(2-4-10)8-22-14-11-7-13(17(19,20)21)27-16(11)25-15(24-14)12-5-6-23-26-12;11-7-4-3-6(10(12,13)14)19-9(4)17-8(16-7)5-1-2-15-18-5/h1-7H,8H2,(H,22,24,25);1-3H
• InChIKey: UQFCRYANVCBPIC-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.02
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(4-fluorophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(4-fluorophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 161163352) is 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(4-fluorophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(4-fluorophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(4-fluorophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)c1cc2c(Cl)nc(-c3ccno3)nc2s1.Fc1ccc(CNc2nc(-c3ccno3)nc3sc(C(F)(F)F)cc23)cc1.

What is the InChIKey of 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(4-fluorophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is UQFCRYANVCBPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N4OS.C10H3ClF3N3OS/c18-10-3-1-9(2-4-10)8-22-14-11-7-13(17(19,20)21)27-16(11)25-15(24-14)12-5-6-23-26-12;11-7-4-3-6(10(12,13)14)19-9(4)17-8(16-7)5-1-2-15-18-5/h1-7H,8H2,(H,22,24,25);1-3H.

What are the key properties of 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(4-fluorophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?

5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(4-fluorophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 700.02 g/mol, XLogP of 9.13, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;N-[(4-fluorophenyl)methyl]-2-(1,2-oxazol-5-yl)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 161163352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).