[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;methanol

C24H35N5O5 — CID 169174252

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;methanol

[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;methanol (PubChem CID 169174252) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 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;methanol.

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;methanol
• PubChem CID: 169174252
• Molecular Formula: C24H35N5O5
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.26
• 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;methanol
• SMILES: C#N.CC1=CCC(OC(=O)OCC2CCC(c3ccc4c(N)ncnn34)O2)(C(C)C)CC1.CO
• InChI: InChI=1S/C22H30N4O4.CHN.CH4O/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;2*1-2/h5-6,8,13-14,16,19H,4,7,9-12H2,1-3H3,(H2,23,24,25);1H;2H,1H3
• InChIKey: KDNHLEWLHKPKIP-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 144.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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;methanol?

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;methanol (CID 169174252) 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;methanol.

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;methanol?

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;methanol is C#N.CC1=CCC(OC(=O)OCC2CCC(c3ccc4c(N)ncnn34)O2)(C(C)C)CC1.CO.

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;methanol?

The InChIKey is KDNHLEWLHKPKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4.CHN.CH4O/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;2*1-2/h5-6,8,13-14,16,19H,4,7,9-12H2,1-3H3,(H2,23,24,25);1H;2H,1H3.

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;methanol?

[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;methanol has a molecular weight of 473.57 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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;methanol is sourced from PubChem (CID 169174252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).