[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate

C27H38N6O8 — CID 166740262

About [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate (PubChem CID 166740262) has the molecular formula C27H38N6O8 and a molecular weight of 574.64 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate
• PubChem CID: 166740262
• Molecular Formula: C27H38N6O8
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.28
• IUPAC Name: [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@H](C)NCOC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
• InChI: InChI=1S/C27H38N6O8/c1-14(2)24(34)39-21-20(18-8-9-19-23(29)30-12-32-33(18)19)41-27(10-28,22(21)40-25(35)15(3)4)11-37-13-31-17(7)26(36)38-16(5)6/h8-9,12,14-17,20-22,31H,11,13H2,1-7H3,(H2,29,30,32)/t17-,20-,21-,22-,27+/m0/s1
• InChIKey: QPEMRFKCXUVYIS-PESRCIKJSA-N
• XLogP: 1.68
• TPSA: 189.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate (CID 166740262) is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate is CC(C)OC(=O)[C@H](C)NCOC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.

What is the InChIKey of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate?

The InChIKey is QPEMRFKCXUVYIS-PESRCIKJSA-N. The full InChI is InChI=1S/C27H38N6O8/c1-14(2)24(34)39-21-20(18-8-9-19-23(29)30-12-32-33(18)19)41-27(10-28,22(21)40-25(35)15(3)4)11-37-13-31-17(7)26(36)38-16(5)6/h8-9,12,14-17,20-22,31H,11,13H2,1-7H3,(H2,29,30,32)/t17-,20-,21-,22-,27+/m0/s1.

What are the key properties of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate?

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate has a molecular weight of 574.64 g/mol, XLogP of 1.68, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methoxymethyl]oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 166740262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).