[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(cyanomethoxy)-3,4-di(propanoyloxy)butyl] propanoate

C21H27N5O7 — CID 174001154

About [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(cyanomethoxy)-3,4-di(propanoyloxy)butyl] propanoate

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(cyanomethoxy)-3,4-di(propanoyloxy)butyl] propanoate (PubChem CID 174001154) has the molecular formula C21H27N5O7 and a molecular weight of 461.48 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(cyanomethoxy)-3,4-di(propanoyloxy)butyl] propanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(cyanomethoxy)-3,4-di(propanoyloxy)butyl] propanoate
• PubChem CID: 174001154
• Molecular Formula: C21H27N5O7
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.19
• IUPAC Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(cyanomethoxy)-3,4-di(propanoyloxy)butyl] propanoate
• SMILES: CCC(=O)OC[C@@H](OCC#N)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C21H27N5O7/c1-4-16(27)31-11-15(30-10-9-22)20(33-18(29)6-3)19(32-17(28)5-2)13-7-8-14-21(23)24-12-25-26(13)14/h7-8,12,15,19-20H,4-6,10-11H2,1-3H3,(H2,23,24,25)/t15-,19+,20-/m1/s1
• InChIKey: ZUFBHDBVTZDNLQ-UIAACRFSSA-N
• XLogP: 1.49
• TPSA: 168.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(cyanomethoxy)-3,4-di(propanoyloxy)butyl] propanoate?

The IUPAC name of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(cyanomethoxy)-3,4-di(propanoyloxy)butyl] propanoate (CID 174001154) is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(cyanomethoxy)-3,4-di(propanoyloxy)butyl] propanoate.

What is the SMILES notation for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(cyanomethoxy)-3,4-di(propanoyloxy)butyl] propanoate?

The canonical SMILES for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(cyanomethoxy)-3,4-di(propanoyloxy)butyl] propanoate is CCC(=O)OC[C@@H](OCC#N)[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)c1ccc2c(N)ncnn12.

What is the InChIKey of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(cyanomethoxy)-3,4-di(propanoyloxy)butyl] propanoate?

The InChIKey is ZUFBHDBVTZDNLQ-UIAACRFSSA-N. The full InChI is InChI=1S/C21H27N5O7/c1-4-16(27)31-11-15(30-10-9-22)20(33-18(29)6-3)19(32-17(28)5-2)13-7-8-14-21(23)24-12-25-26(13)14/h7-8,12,15,19-20H,4-6,10-11H2,1-3H3,(H2,23,24,25)/t15-,19+,20-/m1/s1.

What are the key properties of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(cyanomethoxy)-3,4-di(propanoyloxy)butyl] propanoate?

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(cyanomethoxy)-3,4-di(propanoyloxy)butyl] propanoate has a molecular weight of 461.48 g/mol, XLogP of 1.49, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(cyanomethoxy)-3,4-di(propanoyloxy)butyl] propanoate is sourced from PubChem (CID 174001154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).