3-[4-amino-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C24H23FN8O3 — CID 78323139

About 3-[4-amino-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 78323139) has the molecular formula C24H23FN8O3 and a molecular weight of 490.50 g/mol. Its IUPAC name is 3-[4-amino-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[4-amino-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 78323139
• Molecular Formula: C24H23FN8O3
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.19
• IUPAC Name: 3-[4-amino-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• SMILES: Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc(OCC2CCOCC2)c2cccn2n1
• InChI: InChI=1S/C24H23FN8O3/c25-16-8-15(9-17(34)10-16)21-20-22(26)27-13-28-23(20)33(31-21)11-19-29-24(18-2-1-5-32(18)30-19)36-12-14-3-6-35-7-4-14/h1-2,5,8-10,13-14,34H,3-4,6-7,11-12H2,(H2,26,27,28)
• InChIKey: VGIPSQGLGNDEQR-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 138.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.50
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The IUPAC name of 3-[4-amino-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 78323139) is 3-[4-amino-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

What is the SMILES notation for 3-[4-amino-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The canonical SMILES for 3-[4-amino-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2Cc1nc(OCC2CCOCC2)c2cccn2n1.

What is the InChIKey of 3-[4-amino-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The InChIKey is VGIPSQGLGNDEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN8O3/c25-16-8-15(9-17(34)10-16)21-20-22(26)27-13-28-23(20)33(31-21)11-19-29-24(18-2-1-5-32(18)30-19)36-12-14-3-6-35-7-4-14/h1-2,5,8-10,13-14,34H,3-4,6-7,11-12H2,(H2,26,27,28).

What are the key properties of 3-[4-amino-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

3-[4-amino-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 490.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[[4-(oxan-4-ylmethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 78323139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).