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

C29H23F5N8O3 — CID 117078084

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

5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078084) has the molecular formula C29H23F5N8O3 and a molecular weight of 626.55 g/mol. Its IUPAC name is 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117078084
• Molecular Formula: C29H23F5N8O3
• Molecular Weight: 626.55 g/mol
• Exact Mass: 626.18
• IUPAC Name: 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Fc1cc(-c2nc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)ncc2F)cc(N2CCOCC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H22F2N8O.C2HF3O2/c28-19-13-18(14-22(15-19)36-9-11-38-12-10-36)25-23(29)16-31-27(34-25)33-20-4-6-21(7-5-20)37-17-32-26(35-37)24-3-1-2-8-30-24;3-2(4,5)1(6)7/h1-8,13-17H,9-12H2,(H,31,33,34);(H,6,7)
• InChIKey: FKUCOCXHUADUJW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 131.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117078084) is 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Fc1cc(-c2nc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)ncc2F)cc(N2CCOCC2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is FKUCOCXHUADUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8O.C2HF3O2/c28-19-13-18(14-22(15-19)36-9-11-38-12-10-36)25-23(29)16-31-27(34-25)33-20-4-6-21(7-5-20)37-17-32-26(35-37)24-3-1-2-8-30-24;3-2(4,5)1(6)7/h1-8,13-17H,9-12H2,(H,31,33,34);(H,6,7).

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

5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 626.55 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).