4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C32H31F4N9O3 — CID 117076486

About 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117076486) has the molecular formula C32H31F4N9O3 and a molecular weight of 665.65 g/mol. Its IUPAC name is 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117076486
• Molecular Formula: C32H31F4N9O3
• Molecular Weight: 665.65 g/mol
• Exact Mass: 665.25
• IUPAC Name: 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: CCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5cnc(-c6ccc(OC)nc6)n5)cc4)n3)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H30FN9O.C2HF3O2/c1-3-38-12-14-39(15-13-38)26-17-22(16-23(31)18-26)27-10-11-32-30(36-27)35-24-5-7-25(8-6-24)40-20-34-29(37-40)21-4-9-28(41-2)33-19-21;3-2(4,5)1(6)7/h4-11,16-20H,3,12-15H2,1-2H3,(H,32,35,36);(H,6,7)
• InChIKey: IBQRWTSCCGISKN-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 134.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.65
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117076486) is 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is CCN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5cnc(-c6ccc(OC)nc6)n5)cc4)n3)c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is IBQRWTSCCGISKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9O.C2HF3O2/c1-3-38-12-14-39(15-13-38)26-17-22(16-23(31)18-26)27-10-11-32-30(36-27)35-24-5-7-25(8-6-24)40-20-34-29(37-40)21-4-9-28(41-2)33-19-21;3-2(4,5)1(6)7/h4-11,16-20H,3,12-15H2,1-2H3,(H,32,35,36);(H,6,7).

What are the key properties of 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 665.65 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[4-[3-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).