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

C28H22FN9O — CID 25222374

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

6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]pyridine-3-carbonitrile (PubChem CID 25222374) has the molecular formula C28H22FN9O and a molecular weight of 519.54 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]pyridine-3-carbonitrile.

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]pyridine-3-carbonitrile
• PubChem CID: 25222374
• Molecular Formula: C28H22FN9O
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.19
• IUPAC Name: 6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)nc1
• InChI: InChI=1S/C28H22FN9O/c29-21-13-20(14-24(15-21)37-9-11-39-12-10-37)25-7-8-31-28(35-25)34-22-2-4-23(5-3-22)38-18-33-27(36-38)26-6-1-19(16-30)17-32-26/h1-8,13-15,17-18H,9-12H2,(H,31,34,35)
• InChIKey: VPCOPAGUHCQQAL-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 117.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
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]pyridine-3-carbonitrile?

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]pyridine-3-carbonitrile (CID 25222374) is 6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]pyridine-3-carbonitrile.

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]pyridine-3-carbonitrile?

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]pyridine-3-carbonitrile is N#Cc1ccc(-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]pyridine-3-carbonitrile?

The InChIKey is VPCOPAGUHCQQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN9O/c29-21-13-20(14-24(15-21)37-9-11-39-12-10-37)25-7-8-31-28(35-25)34-22-2-4-23(5-3-22)38-18-33-27(36-38)26-6-1-19(16-30)17-32-26/h1-8,13-15,17-18H,9-12H2,(H,31,34,35).

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]pyridine-3-carbonitrile?

6-[1-[4-[[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]pyridine-3-carbonitrile has a molecular weight of 519.54 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 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]pyridine-3-carbonitrile is sourced from PubChem (CID 25222374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).