[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite

C44H67N6O7P — CID 167478080

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite (PubChem CID 167478080) has the molecular formula C44H67N6O7P and a molecular weight of 823.03 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite.

Molecular Properties

• Compound Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite
• PubChem CID: 167478080
• Molecular Formula: C44H67N6O7P
• Molecular Weight: 823.03 g/mol
• Exact Mass: 822.48
• IUPAC Name: [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1)OCc1ccc(C#N)c(OC(C)C)c1
• InChI: InChI=1S/C44H67N6O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-52-30-38(53-29-36-20-21-37(28-45)42(27-36)56-35(2)3)31-54-58(51)55-33-44(32-46)25-24-41(57-44)39-22-23-40-43(47)48-34-49-50(39)40/h20-23,27,34-35,38,41,51H,4-19,24-26,29-31,33H2,1-3H3,(H2,47,48,49)
• InChIKey: GGFOSJURUIAITI-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 179.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.03
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite?

The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite (CID 167478080) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite.

What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite?

The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite is CCCCCCCCCCCCCCCCCCOCC(COP(O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1)OCc1ccc(C#N)c(OC(C)C)c1.

What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite?

The InChIKey is GGFOSJURUIAITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67N6O7P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-52-30-38(53-29-36-20-21-37(28-45)42(27-36)56-35(2)3)31-54-58(51)55-33-44(32-46)25-24-41(57-44)39-22-23-40-43(47)48-34-49-50(39)40/h20-23,27,34-35,38,41,51H,4-19,24-26,29-31,33H2,1-3H3,(H2,47,48,49).

What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite?

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite has a molecular weight of 823.03 g/mol, XLogP of 10.20, 31 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite is sourced from PubChem (CID 167478080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).