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

C24H25FN10O3S — CID 90345240

About 3-[4-amino-1-[[5-methyl-4-(4-methylsulfonylpiperazin-1-yl)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-(4-methylsulfonylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 90345240) has the molecular formula C24H25FN10O3S and a molecular weight of 552.60 g/mol. Its IUPAC name is 3-[4-amino-1-[[5-methyl-4-(4-methylsulfonylpiperazin-1-yl)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-(4-methylsulfonylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 90345240
• Molecular Formula: C24H25FN10O3S
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.18
• IUPAC Name: 3-[4-amino-1-[[5-methyl-4-(4-methylsulfonylpiperazin-1-yl)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(N3CCN(S(C)(=O)=O)CC3)c12
• InChI: InChI=1S/C24H25FN10O3S/c1-14-3-4-34-21(14)24(32-5-7-33(8-6-32)39(2,37)38)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/h3-4,9-11,13,36H,5-8,12H2,1-2H3,(H2,26,27,28)
• InChIKey: UDVRTKAUSDHFHI-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 160.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[5-methyl-4-(4-methylsulfonylpiperazin-1-yl)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-(4-methylsulfonylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 90345240) is 3-[4-amino-1-[[5-methyl-4-(4-methylsulfonylpiperazin-1-yl)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-(4-methylsulfonylpiperazin-1-yl)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-(4-methylsulfonylpiperazin-1-yl)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(N3CCN(S(C)(=O)=O)CC3)c12.

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

The InChIKey is UDVRTKAUSDHFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN10O3S/c1-14-3-4-34-21(14)24(32-5-7-33(8-6-32)39(2,37)38)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/h3-4,9-11,13,36H,5-8,12H2,1-2H3,(H2,26,27,28).

What are the key properties of 3-[4-amino-1-[[5-methyl-4-(4-methylsulfonylpiperazin-1-yl)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-(4-methylsulfonylpiperazin-1-yl)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 552.60 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[[5-methyl-4-(4-methylsulfonylpiperazin-1-yl)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 90345240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).