[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid

C24H34N6O7 — CID 171071755

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid (PubChem CID 171071755) has the molecular formula C24H34N6O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid
• PubChem CID: 171071755
• Molecular Formula: C24H34N6O7
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.25
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid
• SMILES: CC(C)C(=O)O.CC(C)C(=O)OC1CC(C#N)(c2ccc3c(N)ncnn23)OC1COC(=O)C(C)(C)N
• InChI: InChI=1S/C20H26N6O5.C4H8O2/c1-11(2)17(27)30-13-7-20(9-21,31-14(13)8-29-18(28)19(3,4)23)15-6-5-12-16(22)24-10-25-26(12)15;1-3(2)4(5)6/h5-6,10-11,13-14H,7-8,23H2,1-4H3,(H2,22,24,25);3H,1-2H3,(H,5,6)
• InChIKey: OYOSJAQLVVGYPW-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 205.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid (CID 171071755) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid is CC(C)C(=O)O.CC(C)C(=O)OC1CC(C#N)(c2ccc3c(N)ncnn23)OC1COC(=O)C(C)(C)N.

What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid?

The InChIKey is OYOSJAQLVVGYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O5.C4H8O2/c1-11(2)17(27)30-13-7-20(9-21,31-14(13)8-29-18(28)19(3,4)23)15-6-5-12-16(22)24-10-25-26(12)15;1-3(2)4(5)6/h5-6,10-11,13-14H,7-8,23H2,1-4H3,(H2,22,24,25);3H,1-2H3,(H,5,6).

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid has a molecular weight of 518.57 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate;2-methylpropanoic acid is sourced from PubChem (CID 171071755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).