1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one

C28H31N7O3 — CID 130363517

About 1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one

1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one (PubChem CID 130363517) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one.

Molecular Properties

• Compound Name: 1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one
• PubChem CID: 130363517
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: 1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one
• SMILES: Nc1ncnn2c(-c3cccc(C4(N5CCC(=O)CC5)COC4)c3)cc(-c3ccnn3C3CCOCC3)c12
• InChI: InChI=1S/C28H31N7O3/c29-27-26-23(24-4-9-31-34(24)21-7-12-37-13-8-21)15-25(35(26)32-18-30-27)19-2-1-3-20(14-19)28(16-38-17-28)33-10-5-22(36)6-11-33/h1-4,9,14-15,18,21H,5-8,10-13,16-17H2,(H2,29,30,32)
• InChIKey: PTOOVHSSASQATR-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 112.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one?

The IUPAC name of 1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one (CID 130363517) is 1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one.

What is the SMILES notation for 1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one?

The canonical SMILES for 1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one is Nc1ncnn2c(-c3cccc(C4(N5CCC(=O)CC5)COC4)c3)cc(-c3ccnn3C3CCOCC3)c12.

What is the InChIKey of 1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one?

The InChIKey is PTOOVHSSASQATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c29-27-26-23(24-4-9-31-34(24)21-7-12-37-13-8-21)15-25(35(26)32-18-30-27)19-2-1-3-20(14-19)28(16-38-17-28)33-10-5-22(36)6-11-33/h1-4,9,14-15,18,21H,5-8,10-13,16-17H2,(H2,29,30,32).

What are the key properties of 1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one?

1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one has a molecular weight of 513.60 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one is sourced from PubChem (CID 130363517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).