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

C28H24N8O2 — CID 130363714

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

3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]quinazolin-4-one (PubChem CID 130363714) has the molecular formula C28H24N8O2 and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]quinazolin-4-one
• PubChem CID: 130363714
• Molecular Formula: C28H24N8O2
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.20
• IUPAC Name: 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]quinazolin-4-one
• SMILES: Nc1ncnn2c(-c3cccc(-n4cnc5ccccc5c4=O)c3)cc(-c3ccnn3C3CCOCC3)c12
• InChI: InChI=1S/C28H24N8O2/c29-27-26-22(24-8-11-32-35(24)19-9-12-38-13-10-19)15-25(36(26)33-16-30-27)18-4-3-5-20(14-18)34-17-31-23-7-2-1-6-21(23)28(34)37/h1-8,11,14-17,19H,9-10,12-13H2,(H2,29,30,33)
• InChIKey: SMMPXOBTBMUWBL-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 118.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]quinazolin-4-one (CID 130363714) is 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]quinazolin-4-one.

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

The canonical SMILES for 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]quinazolin-4-one is Nc1ncnn2c(-c3cccc(-n4cnc5ccccc5c4=O)c3)cc(-c3ccnn3C3CCOCC3)c12.

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

The InChIKey is SMMPXOBTBMUWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O2/c29-27-26-22(24-8-11-32-35(24)19-9-12-38-13-10-19)15-25(36(26)33-16-30-27)18-4-3-5-20(14-18)34-17-31-23-7-2-1-6-21(23)28(34)37/h1-8,11,14-17,19H,9-10,12-13H2,(H2,29,30,33).

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

3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]quinazolin-4-one has a molecular weight of 504.55 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]quinazolin-4-one is sourced from PubChem (CID 130363714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).