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

C25H26FN9O3 — CID 90344734

About 3-[4-amino-1-[[5-methyl-4-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 90344734) has the molecular formula C25H26FN9O3 and a molecular weight of 519.54 g/mol. Its IUPAC name is 3-[4-amino-1-[[5-methyl-4-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 90344734
• Molecular Formula: C25H26FN9O3
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.21
• IUPAC Name: 3-[4-amino-1-[[5-methyl-4-(2-morpholin-4-ylethoxy)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(OCCN3CCOCC3)c12
• InChI: InChI=1S/C25H26FN9O3/c1-15-2-3-34-22(15)25(38-9-6-33-4-7-37-8-5-33)30-19(31-34)13-35-24-20(23(27)28-14-29-24)21(32-35)16-10-17(26)12-18(36)11-16/h2-3,10-12,14,36H,4-9,13H2,1H3,(H2,27,28,29)
• InChIKey: FCBKMZYPQLJTRT-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[5-methyl-4-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 90344734) is 3-[4-amino-1-[[5-methyl-4-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)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(OCCN3CCOCC3)c12.

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

The InChIKey is FCBKMZYPQLJTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9O3/c1-15-2-3-34-22(15)25(38-9-6-33-4-7-37-8-5-33)30-19(31-34)13-35-24-20(23(27)28-14-29-24)21(32-35)16-10-17(26)12-18(36)11-16/h2-3,10-12,14,36H,4-9,13H2,1H3,(H2,27,28,29).

What are the key properties of 3-[4-amino-1-[[5-methyl-4-(2-morpholin-4-ylethoxy)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-(2-morpholin-4-ylethoxy)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 519.54 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[[5-methyl-4-(2-morpholin-4-ylethoxy)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 90344734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).