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

C28H25FN8O2 — CID 25222151

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

[6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol (PubChem CID 25222151) has the molecular formula C28H25FN8O2 and a molecular weight of 524.56 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.

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
• PubChem CID: 25222151
• Molecular Formula: C28H25FN8O2
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.21
• 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
• SMILES: OCc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)nc1
• InChI: InChI=1S/C28H25FN8O2/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/h1-8,13-16,18,38H,9-12,17H2,(H,30,33,34)
• InChIKey: UTNWTZQEAXAMKX-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 114.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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?

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 (CID 25222151) 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.

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?

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 is 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?

The InChIKey is UTNWTZQEAXAMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O2/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/h1-8,13-16,18,38H,9-12,17H2,(H,30,33,34).

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?

[6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]-3-pyridinyl]methanol has a molecular weight of 524.56 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 25222151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).