5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine

C21H17F3N4S — CID 110499123

About 5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine

5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 110499123) has the molecular formula C21H17F3N4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 110499123
• Molecular Formula: C21H17F3N4S
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.11
• IUPAC Name: 5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)c1ccc(-c2csc3ncnc(Nc4ccc(C(F)(F)F)cn4)c23)cc1
• InChI: InChI=1S/C21H17F3N4S/c1-12(2)13-3-5-14(6-4-13)16-10-29-20-18(16)19(26-11-27-20)28-17-8-7-15(9-25-17)21(22,23)24/h3-12H,1-2H3,(H,25,26,27,28)
• InChIKey: LITKYCXOTYZWPV-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 50.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine (CID 110499123) is 5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine is CC(C)c1ccc(-c2csc3ncnc(Nc4ccc(C(F)(F)F)cn4)c23)cc1.

What is the InChIKey of 5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is LITKYCXOTYZWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4S/c1-12(2)13-3-5-14(6-4-13)16-10-29-20-18(16)19(26-11-27-20)28-17-8-7-15(9-25-17)21(22,23)24/h3-12H,1-2H3,(H,25,26,27,28).

What are the key properties of 5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine?

5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 414.46 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-propan-2-ylphenyl)-N-[5-(trifluoromethyl)-2-pyridinyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 110499123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).