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

C24H27AsFN9O — CID 90345399

About 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-methylarsanyl]-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-methylarsanyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 90345399) has the molecular formula C24H27AsFN9O and a molecular weight of 551.46 g/mol. Its IUPAC name is 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-methylarsanyl]-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-methylarsanyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 90345399
• Molecular Formula: C24H27AsFN9O
• Molecular Weight: 551.46 g/mol
• Exact Mass: 551.15
• IUPAC Name: 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-methylarsanyl]-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([As](C)CCN(C)C)c12
• InChI: InChI=1S/C24H27AsFN9O/c1-14-5-7-34-21(14)22(25(2)6-8-33(3)4)30-18(31-34)12-35-24-19(23(27)28-13-29-24)20(32-35)15-9-16(26)11-17(36)10-15/h5,7,9-11,13,36H,6,8,12H2,1-4H3,(H2,27,28,29)
• InChIKey: VDBKQJIEEWEMMF-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 123.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.46
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-methylarsanyl]-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-methylarsanyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 90345399) is 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-methylarsanyl]-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-methylarsanyl]-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-methylarsanyl]-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([As](C)CCN(C)C)c12.

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

The InChIKey is VDBKQJIEEWEMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27AsFN9O/c1-14-5-7-34-21(14)22(25(2)6-8-33(3)4)30-18(31-34)12-35-24-19(23(27)28-13-29-24)20(32-35)15-9-16(26)11-17(36)10-15/h5,7,9-11,13,36H,6,8,12H2,1-4H3,(H2,27,28,29).

What are the key properties of 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-methylarsanyl]-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-methylarsanyl]-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 551.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[[4-[2-(dimethylamino)ethyl-methylarsanyl]-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 90345399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).