4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C29H31F4N9O3 — CID 117074885

About 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117074885) has the molecular formula C29H31F4N9O3 and a molecular weight of 629.62 g/mol. Its IUPAC name is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117074885
• Molecular Formula: C29H31F4N9O3
• Molecular Weight: 629.62 g/mol
• Exact Mass: 629.25
• IUPAC Name: 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H30FN9O.C2HF3O2/c1-34-8-10-36(11-9-34)27-30-19-37(33-27)23-4-2-22(3-5-23)31-26-29-7-6-25(32-26)20-16-21(28)18-24(17-20)35-12-14-38-15-13-35;3-2(4,5)1(6)7/h2-7,16-19H,8-15H2,1H3,(H,29,31,32);(H,6,7)
• InChIKey: VUARJXRJKLOEQK-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 124.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.62
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117074885) is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is CN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is VUARJXRJKLOEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9O.C2HF3O2/c1-34-8-10-36(11-9-34)27-30-19-37(33-27)23-4-2-22(3-5-23)31-26-29-7-6-25(32-26)20-16-21(28)18-24(17-20)35-12-14-38-15-13-35;3-2(4,5)1(6)7/h2-7,16-19H,8-15H2,1H3,(H,29,31,32);(H,6,7).

What are the key properties of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 629.62 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methylpiperazin-1-yl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).