[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol

C39H66N5O5P — CID 167477541

IUPAC[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol
SMILESC#N.CCCCCCCCCCCCCCCCCCCCOP(O)OCC(CCc1ccc2c(N)ncnn12)OC.OCc1ccccc1
InChIInChI=1S/C31H57N4O4P.C7H8O.CHN/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-38-40(36)39-26-29(37-2)23-21-28-22-24-30-31(32)33-27-34-35(28)30;8-6-7-4-2-1-3-5-7;1-2/h22,24,27,29,36H,3-21,23,25-26H2,1-2H3,(H2,32,33,34);1-5,8H,6H2;1H
InChIKeyZEQKRMXMFKAAMU-UHFFFAOYSA-N
MW715.96 g/mol
LogP9.87
Rot. Bonds28

About [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol

[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol (PubChem CID 167477541) has the molecular formula C39H66N5O5P and a molecular weight of 715.96 g/mol. Its IUPAC name is [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol.

Molecular Properties

Compound Name[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol
PubChem CID167477541
Molecular FormulaC39H66N5O5P
Molecular Weight715.96 g/mol
Exact Mass715.48
IUPAC Name[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol
SMILESC#N.CCCCCCCCCCCCCCCCCCCCOP(O)OCC(CCc1ccc2c(N)ncnn12)OC.OCc1ccccc1
InChIInChI=1S/C31H57N4O4P.C7H8O.CHN/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-38-40(36)39-26-29(37-2)23-21-28-22-24-30-31(32)33-27-34-35(28)30;8-6-7-4-2-1-3-5-7;1-2/h22,24,27,29,36H,3-21,23,25-26H2,1-2H3,(H2,32,33,34);1-5,8H,6H2;1H
InChIKeyZEQKRMXMFKAAMU-UHFFFAOYSA-N
XLogP9.87
TPSA148.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.96
LogP ≤ 59.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile
CID 167478020
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] 2-[(3-cyano-5-fluorophenyl)methoxy]icosyl hydrogen phosphite
CID 167477773
acetylene;4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutan-1-ol
CID 145074462
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate
CID 169174457
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane
CID 169174496
acetic acid;[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azocane-1-carboxylate;formonitrile
CID 176947785
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite
CID 167478159
S-[2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
CID 170209363
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid
CID 172567764
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-methoxybutyl] 2-[(4-cyano-3-methoxyphenyl)methoxy]henicosyl hydrogen phosphite;formonitrile;methanol
CID 167477838
benzyl dodecyl hydrogen phosphite
CID 161198417
benzyl hexyl hydrogen phosphite
CID 174676176

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol?
The IUPAC name of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol (CID 167477541) is [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol.
What is the SMILES notation for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol?
The canonical SMILES for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol is C#N.CCCCCCCCCCCCCCCCCCCCOP(O)OCC(CCc1ccc2c(N)ncnn12)OC.OCc1ccccc1.
What is the InChIKey of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol?
The InChIKey is ZEQKRMXMFKAAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57N4O4P.C7H8O.CHN/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-38-40(36)39-26-29(37-2)23-21-28-22-24-30-31(32)33-27-34-35(28)30;8-6-7-4-2-1-3-5-7;1-2/h22,24,27,29,36H,3-21,23,25-26H2,1-2H3,(H2,32,33,34);1-5,8H,6H2;1H.
What are the key properties of [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol?
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol has a molecular weight of 715.96 g/mol, XLogP of 9.87, 28 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] icosyl hydrogen phosphite;formonitrile;phenylmethanol is sourced from PubChem (CID 167477541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).