3-[4-amino-1-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C25H27FN10O2 — CID 78320003

About 3-[4-amino-1-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 78320003) has the molecular formula C25H27FN10O2 and a molecular weight of 518.56 g/mol. Its IUPAC name is 3-[4-amino-1-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[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-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 78320003
• Molecular Formula: C25H27FN10O2
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.23
• IUPAC Name: 3-[4-amino-1-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[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(N3CCN(CCO)CC3)c12
• InChI: InChI=1S/C25H27FN10O2/c1-15-2-3-35-22(15)25(34-6-4-33(5-7-34)8-9-37)30-19(31-35)13-36-24-20(23(27)28-14-29-24)21(32-36)16-10-17(26)12-18(38)11-16/h2-3,10-12,14,37-38H,4-9,13H2,1H3,(H2,27,28,29)
• InChIKey: KAISRJWHRHNMRB-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 146.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[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-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 78320003) is 3-[4-amino-1-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[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-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[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-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[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(N3CCN(CCO)CC3)c12.

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

The InChIKey is KAISRJWHRHNMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN10O2/c1-15-2-3-35-22(15)25(34-6-4-33(5-7-34)8-9-37)30-19(31-35)13-36-24-20(23(27)28-14-29-24)21(32-36)16-10-17(26)12-18(38)11-16/h2-3,10-12,14,37-38H,4-9,13H2,1H3,(H2,27,28,29).

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

3-[4-amino-1-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 518.56 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 78320003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).