[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile

C23H31N5O4 — CID 169174217

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile (PubChem CID 169174217) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile
• PubChem CID: 169174217
• Molecular Formula: C23H31N5O4
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.24
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile
• SMILES: C#N.CC1=CCC(OC(=O)OCC2CCC(c3ccc4c(N)ncnn34)O2)(C(C)C)CC1
• InChI: InChI=1S/C22H30N4O4.CHN/c1-14(2)22(10-8-15(3)9-11-22)30-21(27)28-12-16-4-7-19(29-16)17-5-6-18-20(23)24-13-25-26(17)18;1-2/h5-6,8,13-14,16,19H,4,7,9-12H2,1-3H3,(H2,23,24,25);1H
• InChIKey: XHDOPQJJGFWMEZ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 124.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile (CID 169174217) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile is C#N.CC1=CCC(OC(=O)OCC2CCC(c3ccc4c(N)ncnn34)O2)(C(C)C)CC1.

What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile?

The InChIKey is XHDOPQJJGFWMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4.CHN/c1-14(2)22(10-8-15(3)9-11-22)30-21(27)28-12-16-4-7-19(29-16)17-5-6-18-20(23)24-13-25-26(17)18;1-2/h5-6,8,13-14,16,19H,4,7,9-12H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile has a molecular weight of 441.53 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile is sourced from PubChem (CID 169174217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).