4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C28H26F3N9O3 — CID 117078169

About 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078169) has the molecular formula C28H26F3N9O3 and a molecular weight of 593.57 g/mol. Its IUPAC name is 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117078169
• Molecular Formula: C28H26F3N9O3
• Molecular Weight: 593.57 g/mol
• Exact Mass: 593.21
• IUPAC Name: 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(-c2ccc(-c3ccnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)n3)cc2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H25N9O.C2HF3O2/c1-33-17-21(16-29-33)19-2-4-20(5-3-19)24-10-11-27-25(31-24)30-22-6-8-23(9-7-22)35-18-28-26(32-35)34-12-14-36-15-13-34;3-2(4,5)1(6)7/h2-11,16-18H,12-15H2,1H3,(H,27,30,31);(H,6,7)
• InChIKey: JKAVJXNGYKZOKL-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 136.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.57
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117078169) is 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cn1cc(-c2ccc(-c3ccnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)n3)cc2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is JKAVJXNGYKZOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O.C2HF3O2/c1-33-17-21(16-29-33)19-2-4-20(5-3-19)24-10-11-27-25(31-24)30-22-6-8-23(9-7-22)35-18-28-26(32-35)34-12-14-36-15-13-34;3-2(4,5)1(6)7/h2-11,16-18H,12-15H2,1H3,(H,27,30,31);(H,6,7).

What are the key properties of 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 593.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1-methylpyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).