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

C27H30FN9O2 — CID 78324699

About 3-[4-amino-1-[[5-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[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-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 78324699) has the molecular formula C27H30FN9O2 and a molecular weight of 531.60 g/mol. Its IUPAC name is 3-[4-amino-1-[[5-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[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-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 78324699
• Molecular Formula: C27H30FN9O2
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.25
• IUPAC Name: 3-[4-amino-1-[[5-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[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(OC3CCN(C(C)C)CC3)c12
• InChI: InChI=1S/C27H30FN9O2/c1-15(2)35-7-5-20(6-8-35)39-27-24-16(3)4-9-36(24)33-21(32-27)13-37-26-22(25(29)30-14-31-26)23(34-37)17-10-18(28)12-19(38)11-17/h4,9-12,14-15,20,38H,5-8,13H2,1-3H3,(H2,29,30,31)
• InChIKey: SCFGCZTVDQWYLM-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	3.57
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-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[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-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 78324699) is 3-[4-amino-1-[[5-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[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-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[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-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[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(OC3CCN(C(C)C)CC3)c12.

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

The InChIKey is SCFGCZTVDQWYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN9O2/c1-15(2)35-7-5-20(6-8-35)39-27-24-16(3)4-9-36(24)33-21(32-27)13-37-26-22(25(29)30-14-31-26)23(34-37)17-10-18(28)12-19(38)11-17/h4,9-12,14-15,20,38H,5-8,13H2,1-3H3,(H2,29,30,31).

What are the key properties of 3-[4-amino-1-[[5-methyl-4-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[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-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 531.60 g/mol, XLogP of 3.57, 6 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-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 78324699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).