1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol

C27H31FN8O2 — CID 163907168

About 1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol

1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol (PubChem CID 163907168) has the molecular formula C27H31FN8O2 and a molecular weight of 518.60 g/mol. Its IUPAC name is 1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol
• PubChem CID: 163907168
• Molecular Formula: C27H31FN8O2
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.26
• IUPAC Name: 1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol
• SMILES: OC1CCN(C2=NCN(c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)N2)CC1
• InChI: InChI=1S/C27H31FN8O2/c28-20-15-19(16-23(17-20)34-11-13-38-14-12-34)25-5-8-29-26(32-25)31-21-1-3-22(4-2-21)36-18-30-27(33-36)35-9-6-24(37)7-10-35/h1-5,8,15-17,24,37H,6-7,9-14,18H2,(H,30,33)(H,29,31,32)
• InChIKey: QOYDSYDHOLRLLQ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 101.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol?

The IUPAC name of 1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol (CID 163907168) is 1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol.

What is the SMILES notation for 1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol?

The canonical SMILES for 1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol is OC1CCN(C2=NCN(c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)N2)CC1.

What is the InChIKey of 1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol?

The InChIKey is QOYDSYDHOLRLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2/c28-20-15-19(16-23(17-20)34-11-13-38-14-12-34)25-5-8-29-26(32-25)31-21-1-3-22(4-2-21)36-18-30-27(33-36)35-9-6-24(37)7-10-35/h1-5,8,15-17,24,37H,6-7,9-14,18H2,(H,30,33)(H,29,31,32).

What are the key properties of 1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol?

1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol has a molecular weight of 518.60 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]piperidin-4-ol is sourced from PubChem (CID 163907168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).