[(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid

C30H31N4O5P — CID 155652914

IUPAC[(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid
SMILESCOc1ccc(C(Nc2ncnn3c(C[C@@H](C)OCP(=O)(O)O)ccc23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H31N4O5P/c1-22(39-21-40(35,36)37)19-26-15-18-28-29(31-20-32-34(26)28)33-30(23-9-5-3-6-10-23,24-11-7-4-8-12-24)25-13-16-27(38-2)17-14-25/h3-18,20,22H,19,21H2,1-2H3,(H,31,32,33)(H2,35,36,37)/t22-/m1/s1
InChIKeyDNCQDCWVWHPFPI-JOCHJYFZSA-N
MW558.58 g/mol
LogP5.22
Rot. Bonds11

About [(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid

[(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid (PubChem CID 155652914) has the molecular formula C30H31N4O5P and a molecular weight of 558.58 g/mol. Its IUPAC name is [(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid
PubChem CID155652914
Molecular FormulaC30H31N4O5P
Molecular Weight558.58 g/mol
Exact Mass558.20
IUPAC Name[(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid
SMILESCOc1ccc(C(Nc2ncnn3c(C[C@@H](C)OCP(=O)(O)O)ccc23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H31N4O5P/c1-22(39-21-40(35,36)37)19-26-15-18-28-29(31-20-32-34(26)28)33-30(23-9-5-3-6-10-23,24-11-7-4-8-12-24)25-13-16-27(38-2)17-14-25/h3-18,20,22H,19,21H2,1-2H3,(H,31,32,33)(H2,35,36,37)/t22-/m1/s1
InChIKeyDNCQDCWVWHPFPI-JOCHJYFZSA-N
XLogP5.22
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[8-[[(4-methoxyphenyl)-diphenylmethyl]amino]-[1,2,4]triazolo[3,4-f][1,2,4]triazin-3-yl]propan-2-ol
CID 140966221
N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 175951345
(2R,3R,5S)-2,4,4-trifluoro-2-(iodomethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-ol
CID 176760685
1-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)propan-2-yloxymethylphosphonic acid
CID 130427579
4-(tritylamino)pyrrolo[2,1-f][1,2,4]triazine-7-carbaldehyde
CID 140966206
3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol
CID 130427765
1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol
CID 140966225
4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol
CID 58657756
1,3-bis[[(4-methoxyphenyl)-diphenylmethyl]amino]propan-2-ol
CID 10579918
7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 130427762
(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid
CID 175799050
[(2S)-1-methoxy-3-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]propan-2-yl]oxymethyl-phenylmethoxyphosphinic acid
CID 90429188

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid (CID 155652914) is [(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid is COc1ccc(C(Nc2ncnn3c(C[C@@H](C)OCP(=O)(O)O)ccc23)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid?
The InChIKey is DNCQDCWVWHPFPI-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H31N4O5P/c1-22(39-21-40(35,36)37)19-26-15-18-28-29(31-20-32-34(26)28)33-30(23-9-5-3-6-10-23,24-11-7-4-8-12-24)25-13-16-27(38-2)17-14-25/h3-18,20,22H,19,21H2,1-2H3,(H,31,32,33)(H2,35,36,37)/t22-/m1/s1.
What are the key properties of [(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid?
[(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid has a molecular weight of 558.58 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 155652914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).