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

C23H24FN9O2 — CID 90345059

About 3-[4-amino-1-[[4-[3-hydroxypropyl(methyl)amino]-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-[3-hydroxypropyl(methyl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 90345059) has the molecular formula C23H24FN9O2 and a molecular weight of 477.50 g/mol. Its IUPAC name is 3-[4-amino-1-[[4-[3-hydroxypropyl(methyl)amino]-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-[3-hydroxypropyl(methyl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 90345059
• Molecular Formula: C23H24FN9O2
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.20
• IUPAC Name: 3-[4-amino-1-[[4-[3-hydroxypropyl(methyl)amino]-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)CCCO)c12
• InChI: InChI=1S/C23H24FN9O2/c1-13-4-6-32-20(13)23(31(2)5-3-7-34)28-17(29-32)11-33-22-18(21(25)26-12-27-22)19(30-33)14-8-15(24)10-16(35)9-14/h4,6,8-10,12,34-35H,3,5,7,11H2,1-2H3,(H2,25,26,27)
• InChIKey: VHBRVEPUVNPPDY-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 143.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.50
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[4-[3-hydroxypropyl(methyl)amino]-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-[3-hydroxypropyl(methyl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 90345059) is 3-[4-amino-1-[[4-[3-hydroxypropyl(methyl)amino]-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-[3-hydroxypropyl(methyl)amino]-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-[3-hydroxypropyl(methyl)amino]-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)CCCO)c12.

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

The InChIKey is VHBRVEPUVNPPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN9O2/c1-13-4-6-32-20(13)23(31(2)5-3-7-34)28-17(29-32)11-33-22-18(21(25)26-12-27-22)19(30-33)14-8-15(24)10-16(35)9-14/h4,6,8-10,12,34-35H,3,5,7,11H2,1-2H3,(H2,25,26,27).

What are the key properties of 3-[4-amino-1-[[4-[3-hydroxypropyl(methyl)amino]-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-[3-hydroxypropyl(methyl)amino]-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 477.50 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[[4-[3-hydroxypropyl(methyl)amino]-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 90345059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).