3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid

C25H23F3N8O2 — CID 117074608

About 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid

3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 117074608) has the molecular formula C25H23F3N8O2 and a molecular weight of 524.51 g/mol. Its IUPAC name is 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 117074608
• Molecular Formula: C25H23F3N8O2
• Molecular Weight: 524.51 g/mol
• Exact Mass: 524.19
• IUPAC Name: 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(NC(C)C)c4)n3)cc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H22N8.C2HF3O2/c1-15(2)27-20-11-17(13-24)10-18(12-20)22-8-9-25-23(29-22)28-19-4-6-21(7-5-19)31-14-26-16(3)30-31;3-2(4,5)1(6)7/h4-12,14-15,27H,1-3H3,(H,25,28,29);(H,6,7)
• InChIKey: ANEPAMKBUTZPOF-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 141.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid (CID 117074608) is 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid is Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(NC(C)C)c4)n3)cc2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is ANEPAMKBUTZPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8.C2HF3O2/c1-15(2)27-20-11-17(13-24)10-18(12-20)22-8-9-25-23(29-22)28-19-4-6-21(7-5-19)31-14-26-16(3)30-31;3-2(4,5)1(6)7/h4-12,14-15,27H,1-3H3,(H,25,28,29);(H,6,7).

What are the key properties of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid?

3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 524.51 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-(propan-2-ylamino)benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).