[6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid

C30H26F4N8O4 — CID 117075577

About [6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid

[6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 117075577) has the molecular formula C30H26F4N8O4 and a molecular weight of 638.58 g/mol. Its IUPAC name is [6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid
• PubChem CID: 117075577
• Molecular Formula: C30H26F4N8O4
• Molecular Weight: 638.58 g/mol
• Exact Mass: 638.20
• IUPAC Name: [6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.OCc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)nc1
• InChI: InChI=1S/C28H25FN8O2.C2HF3O2/c29-21-13-20(14-24(15-21)36-9-11-39-12-10-36)25-7-8-30-28(34-25)33-22-2-4-23(5-3-22)37-18-32-27(35-37)26-6-1-19(17-38)16-31-26;3-2(4,5)1(6)7/h1-8,13-16,18,38H,9-12,17H2,(H,30,33,34);(H,6,7)
• InChIKey: ZHVXTNYMDDVFGT-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 151.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.58
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid?

The IUPAC name of [6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid (CID 117075577) is [6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid?

The canonical SMILES for [6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)nc1.

What is the InChIKey of [6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid?

The InChIKey is ZHVXTNYMDDVFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O2.C2HF3O2/c29-21-13-20(14-24(15-21)36-9-11-39-12-10-36)25-7-8-30-28(34-25)33-22-2-4-23(5-3-22)37-18-32-27(35-37)26-6-1-19(17-38)16-31-26;3-2(4,5)1(6)7/h1-8,13-16,18,38H,9-12,17H2,(H,30,33,34);(H,6,7).

What are the key properties of [6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid?

[6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 638.58 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).