[(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate

C29H43N7O8 — CID 170234270

About [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate

[(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate (PubChem CID 170234270) has the molecular formula C29H43N7O8 and a molecular weight of 617.70 g/mol. Its IUPAC name is [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate
• PubChem CID: 170234270
• Molecular Formula: C29H43N7O8
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.32
• IUPAC Name: [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate
• SMILES: COC(C#N)(COCN[C@@H](C)C(=O)O[C@H]1CCN(C)C1)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)c1ccc2c(N)ncnn12
• InChI: InChI=1S/C29H43N7O8/c1-17(2)26(37)43-23(21-8-9-22-25(31)32-15-34-36(21)22)24(44-27(38)18(3)4)29(13-30,40-7)14-41-16-33-19(5)28(39)42-20-10-11-35(6)12-20/h8-9,15,17-20,23-24,33H,10-12,14,16H2,1-7H3,(H2,31,32,34)/t19-,20-,23-,24-,29?/m0/s1
• InChIKey: UZWFIEYNSAUQJN-LBHZDKDCSA-N
• XLogP: 1.23
• TPSA: 192.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate?

The IUPAC name of [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate (CID 170234270) is [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate.

What is the SMILES notation for [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate?

The canonical SMILES for [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate is COC(C#N)(COCN[C@@H](C)C(=O)O[C@H]1CCN(C)C1)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)c1ccc2c(N)ncnn12.

What is the InChIKey of [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate?

The InChIKey is UZWFIEYNSAUQJN-LBHZDKDCSA-N. The full InChI is InChI=1S/C29H43N7O8/c1-17(2)26(37)43-23(21-8-9-22-25(31)32-15-34-36(21)22)24(44-27(38)18(3)4)29(13-30,40-7)14-41-16-33-19(5)28(39)42-20-10-11-35(6)12-20/h8-9,15,17-20,23-24,33H,10-12,14,16H2,1-7H3,(H2,31,32,34)/t19-,20-,23-,24-,29?/m0/s1.

What are the key properties of [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate?

[(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate has a molecular weight of 617.70 g/mol, XLogP of 1.23, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-3-methoxy-2-(2-methylpropanoyloxy)-4-[[[(2S)-1-[(3S)-1-methylpyrrolidin-3-yl]oxy-1-oxopropan-2-yl]amino]methoxy]butyl] 2-methylpropanoate is sourced from PubChem (CID 170234270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).