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

C25H26FN9O2 — CID 90344902

About 3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-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-pyrrolidin-1-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 90344902) has the molecular formula C25H26FN9O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-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-pyrrolidin-1-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 90344902
• Molecular Formula: C25H26FN9O2
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.22
• IUPAC Name: 3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-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(OCCN3CCCC3)c12
• InChI: InChI=1S/C25H26FN9O2/c1-15-4-7-34-22(15)25(37-9-8-33-5-2-3-6-33)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/h4,7,10-12,14,36H,2-3,5-6,8-9,13H2,1H3,(H2,27,28,29)
• InChIKey: IZNBHIPYARKFAI-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	2.79
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-(2-pyrrolidin-1-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-pyrrolidin-1-ylethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 90344902) is 3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-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(OCCN3CCCC3)c12.

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

The InChIKey is IZNBHIPYARKFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9O2/c1-15-4-7-34-22(15)25(37-9-8-33-5-2-3-6-33)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/h4,7,10-12,14,36H,2-3,5-6,8-9,13H2,1H3,(H2,27,28,29).

What are the key properties of 3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-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-pyrrolidin-1-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 503.54 g/mol, XLogP of 2.79, 7 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-(2-pyrrolidin-1-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 90344902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).