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

C26H29FN10O — CID 78324089

About 3-[4-amino-1-[[5-methyl-4-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 78324089) has the molecular formula C26H29FN10O and a molecular weight of 516.59 g/mol. Its IUPAC name is 3-[4-amino-1-[[5-methyl-4-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 78324089
• Molecular Formula: C26H29FN10O
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.25
• IUPAC Name: 3-[4-amino-1-[[5-methyl-4-(4-propan-2-ylpiperazin-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(C(C)C)CC3)c12
• InChI: InChI=1S/C26H29FN10O/c1-15(2)34-6-8-35(9-7-34)26-23-16(3)4-5-36(23)32-20(31-26)13-37-25-21(24(28)29-14-30-25)22(33-37)17-10-18(27)12-19(38)11-17/h4-5,10-12,14-15,38H,6-9,13H2,1-3H3,(H2,28,29,30)
• InChIKey: KAQXRSSOADVOMA-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 126.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[5-methyl-4-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 78324089) is 3-[4-amino-1-[[5-methyl-4-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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(C(C)C)CC3)c12.

What is the InChIKey of 3-[4-amino-1-[[5-methyl-4-(4-propan-2-ylpiperazin-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 KAQXRSSOADVOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN10O/c1-15(2)34-6-8-35(9-7-34)26-23-16(3)4-5-36(23)32-20(31-26)13-37-25-21(24(28)29-14-30-25)22(33-37)17-10-18(27)12-19(38)11-17/h4-5,10-12,14-15,38H,6-9,13H2,1-3H3,(H2,28,29,30).

What are the key properties of 3-[4-amino-1-[[5-methyl-4-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-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 516.59 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[[5-methyl-4-(4-propan-2-ylpiperazin-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 78324089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).