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

C24H27FN10O — CID 90345031

About 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 90345031) has the molecular formula C24H27FN10O and a molecular weight of 490.55 g/mol. Its IUPAC name is 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 90345031
• Molecular Formula: C24H27FN10O
• Molecular Weight: 490.55 g/mol
• Exact Mass: 490.24
• IUPAC Name: 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-methylamino]-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(N(C)CCN(C)C)c12
• InChI: InChI=1S/C24H27FN10O/c1-14-5-6-34-21(14)24(33(4)8-7-32(2)3)29-18(30-34)12-35-23-19(22(26)27-13-28-23)20(31-35)15-9-16(25)11-17(36)10-15/h5-6,9-11,13,36H,7-8,12H2,1-4H3,(H2,26,27,28)
• InChIKey: AYFZNCNOJSWOAE-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 126.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.55
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 90345031) is 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-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(N(C)CCN(C)C)c12.

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

The InChIKey is AYFZNCNOJSWOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN10O/c1-14-5-6-34-21(14)24(33(4)8-7-32(2)3)29-18(30-34)12-35-23-19(22(26)27-13-28-23)20(31-35)15-9-16(25)11-17(36)10-15/h5-6,9-11,13,36H,7-8,12H2,1-4H3,(H2,26,27,28).

What are the key properties of 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-methylamino]-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-[2-(dimethylamino)ethyl-methylamino]-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 490.55 g/mol, XLogP of 2.32, 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-[[4-[2-(dimethylamino)ethyl-methylamino]-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 90345031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).