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

C30H26F4N8O4 — CID 117075479

About 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-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-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117075479) has the molecular formula C30H26F4N8O4 and a molecular weight of 638.58 g/mol. Its IUPAC name is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-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-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117075479
• Molecular Formula: C30H26F4N8O4
• Molecular Weight: 638.58 g/mol
• Exact Mass: 638.20
• IUPAC Name: 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1cccnc1-c1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H25FN8O2.C2HF3O2/c1-38-25-3-2-9-30-26(25)27-32-18-37(35-27)22-6-4-21(5-7-22)33-28-31-10-8-24(34-28)19-15-20(29)17-23(16-19)36-11-13-39-14-12-36;3-2(4,5)1(6)7/h2-10,15-18H,11-14H2,1H3,(H,31,33,34);(H,6,7)
• InChIKey: MBIYMGNGFRROII-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 140.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.58
LogP ≤ 5	5.15
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-(3-methoxy-2-pyridinyl)-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-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117075479) is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-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-(3-methoxy-2-pyridinyl)-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-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is COc1cccnc1-c1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1.O=C(O)C(F)(F)F.

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

The InChIKey is MBIYMGNGFRROII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O2.C2HF3O2/c1-38-25-3-2-9-30-26(25)27-32-18-37(35-27)22-6-4-21(5-7-22)33-28-31-10-8-24(34-28)19-15-20(29)17-23(16-19)36-11-13-39-14-12-36;3-2(4,5)1(6)7/h2-10,15-18H,11-14H2,1H3,(H,31,33,34);(H,6,7).

What are the key properties of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-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-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 638.58 g/mol, XLogP of 5.15, 7 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-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).