2-pyridin-2-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

C28H20F6N4OS — CID 166120202

About 2-pyridin-2-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine

2-pyridin-2-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 166120202) has the molecular formula C28H20F6N4OS and a molecular weight of 574.55 g/mol. Its IUPAC name is 2-pyridin-2-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-pyridin-2-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 166120202
• Molecular Formula: C28H20F6N4OS
• Molecular Weight: 574.55 g/mol
• Exact Mass: 574.13
• IUPAC Name: 2-pyridin-2-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: FC(F)(F)Oc1ccc(-c2ccc(CCCNc3nc(-c4ccccn4)nc4sc(C(F)(F)F)cc34)cc2)cc1
• InChI: InChI=1S/C28H20F6N4OS/c29-27(30,31)23-16-21-24(37-25(38-26(21)40-23)22-5-1-2-14-35-22)36-15-3-4-17-6-8-18(9-7-17)19-10-12-20(13-11-19)39-28(32,33)34/h1-2,5-14,16H,3-4,15H2,(H,36,37,38)
• InChIKey: AQIMDRVCXXZJRG-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-pyridin-2-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine (CID 166120202) is 2-pyridin-2-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-pyridin-2-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-pyridin-2-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)Oc1ccc(-c2ccc(CCCNc3nc(-c4ccccn4)nc4sc(C(F)(F)F)cc34)cc2)cc1.

What is the InChIKey of 2-pyridin-2-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is AQIMDRVCXXZJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N4OS/c29-27(30,31)23-16-21-24(37-25(38-26(21)40-23)22-5-1-2-14-35-22)36-15-3-4-17-6-8-18(9-7-17)19-10-12-20(13-11-19)39-28(32,33)34/h1-2,5-14,16H,3-4,15H2,(H,36,37,38).

What are the key properties of 2-pyridin-2-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine?

2-pyridin-2-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 574.55 g/mol, XLogP of 8.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-2-yl-N-[3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propyl]-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166120202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).