5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C44H55BrN4O5 — CID 71135191

IUPAC5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOC[C@H]1O[C@@H](c2cc(Br)c3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnn23)[C@](C)(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C44H55BrN4O5/c1-6-9-26-51-30-38-41(52-27-10-7-2)43(4,53-28-11-8-3)40(54-38)37-29-36(45)39-42(46-31-47-49(37)39)48-44(32-18-14-12-15-19-32,33-20-16-13-17-21-33)34-22-24-35(50-5)25-23-34/h12-25,29,31,38,40-41H,6-11,26-28,30H2,1-5H3,(H,46,47,48)/t38-,40+,41-,43+/m1/s1
InChIKeyDXRBJHHAOKBNRD-XKKJWPSQSA-N
MW799.85 g/mol
LogP9.92
Rot. Bonds20

About 5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 71135191) has the molecular formula C44H55BrN4O5 and a molecular weight of 799.85 g/mol. Its IUPAC name is 5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID71135191
Molecular FormulaC44H55BrN4O5
Molecular Weight799.85 g/mol
Exact Mass798.34
IUPAC Name5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOC[C@H]1O[C@@H](c2cc(Br)c3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnn23)[C@](C)(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C44H55BrN4O5/c1-6-9-26-51-30-38-41(52-27-10-7-2)43(4,53-28-11-8-3)40(54-38)37-29-36(45)39-42(46-31-47-49(37)39)48-44(32-18-14-12-15-19-32,33-20-16-13-17-21-33)34-22-24-35(50-5)25-23-34/h12-25,29,31,38,40-41H,6-11,26-28,30H2,1-5H3,(H,46,47,48)/t38-,40+,41-,43+/m1/s1
InChIKeyDXRBJHHAOKBNRD-XKKJWPSQSA-N
XLogP9.92
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.85
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

4-amino-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N'-hydroxypyrrolo[2,1-f][1,2,4]triazine-5-carboximidamide
CID 136645130
7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-ethenyl-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;1-[7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethane-1,2-diol
CID 91234961
7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 130427762
2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene
CID 135979777
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
4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine
CID 91333885
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
(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
[(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid
CID 155652914
3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol
CID 130427765
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-butoxypentoxy)oxane-3,4,5-triol
CID 164788382

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 71135191) is 5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCCCOC[C@H]1O[C@@H](c2cc(Br)c3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnn23)[C@](C)(OCCCC)[C@@H]1OCCCC.
What is the InChIKey of 5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is DXRBJHHAOKBNRD-XKKJWPSQSA-N. The full InChI is InChI=1S/C44H55BrN4O5/c1-6-9-26-51-30-38-41(52-27-10-7-2)43(4,53-28-11-8-3)40(54-38)37-29-36(45)39-42(46-31-47-49(37)39)48-44(32-18-14-12-15-19-32,33-20-16-13-17-21-33)34-22-24-35(50-5)25-23-34/h12-25,29,31,38,40-41H,6-11,26-28,30H2,1-5H3,(H,46,47,48)/t38-,40+,41-,43+/m1/s1.
What are the key properties of 5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 799.85 g/mol, XLogP of 9.92, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[(2S,3S,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 71135191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).