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

C25H25FN8O3 — CID 78324387

About 3-[4-amino-1-[[5-methyl-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-[[5-methyl-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 78324387) has the molecular formula C25H25FN8O3 and a molecular weight of 504.53 g/mol. Its IUPAC name is 3-[4-amino-1-[[5-methyl-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-[[5-methyl-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: 78324387
• Molecular Formula: C25H25FN8O3
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.20
• IUPAC Name: 3-[4-amino-1-[[5-methyl-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: Cc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(OCC3CCOCC3)c12
• InChI: InChI=1S/C25H25FN8O3/c1-14-2-5-33-22(14)25(37-12-15-3-6-36-7-4-15)30-19(31-33)11-34-24-20(23(27)28-13-29-24)21(32-34)16-8-17(26)10-18(35)9-16/h2,5,8-10,13,15,35H,3-4,6-7,11-12H2,1H3,(H2,27,28,29)
• InChIKey: TZZQQYKQIWGNCU-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 138.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[5-methyl-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-[[5-methyl-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 78324387) is 3-[4-amino-1-[[5-methyl-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-[[5-methyl-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-[[5-methyl-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 Cc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(OCC3CCOCC3)c12.

What is the InChIKey of 3-[4-amino-1-[[5-methyl-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 TZZQQYKQIWGNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O3/c1-14-2-5-33-22(14)25(37-12-15-3-6-36-7-4-15)30-19(31-33)11-34-24-20(23(27)28-13-29-24)21(32-34)16-8-17(26)10-18(35)9-16/h2,5,8-10,13,15,35H,3-4,6-7,11-12H2,1H3,(H2,27,28,29).

What are the key properties of 3-[4-amino-1-[[5-methyl-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-[[5-methyl-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 504.53 g/mol, XLogP of 3.13, 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-[[5-methyl-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 78324387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).