N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine

C21H17F4N3S2 — CID 175793572

About N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine

N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine (PubChem CID 175793572) has the molecular formula C21H17F4N3S2 and a molecular weight of 451.51 g/mol. Its IUPAC name is N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine
• PubChem CID: 175793572
• Molecular Formula: C21H17F4N3S2
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.08
• IUPAC Name: N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine
• SMILES: Cc1sc2c(C)cc(F)cc2c1CCNc1cc(-c2cc(C(F)(F)F)cs2)ncn1
• InChI: InChI=1S/C21H17F4N3S2/c1-11-5-14(22)7-16-15(12(2)30-20(11)16)3-4-26-19-8-17(27-10-28-19)18-6-13(9-29-18)21(23,24)25/h5-10H,3-4H2,1-2H3,(H,26,27,28)
• InChIKey: MRLNYLSBYOIVFR-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 37.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine?

The IUPAC name of N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine (CID 175793572) is N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine.

What is the SMILES notation for N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine?

The canonical SMILES for N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine is Cc1sc2c(C)cc(F)cc2c1CCNc1cc(-c2cc(C(F)(F)F)cs2)ncn1.

What is the InChIKey of N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine?

The InChIKey is MRLNYLSBYOIVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3S2/c1-11-5-14(22)7-16-15(12(2)30-20(11)16)3-4-26-19-8-17(27-10-28-19)18-6-13(9-29-18)21(23,24)25/h5-10H,3-4H2,1-2H3,(H,26,27,28).

What are the key properties of N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine?

N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine has a molecular weight of 451.51 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethyl]-6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 175793572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).