3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol

C33H36N4O4 — CID 130427765

IUPAC3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol
SMILESCCCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nn2c(CC(O)CO)ccc12
InChIInChI=1S/C33H36N4O4/c1-3-4-21-41-31-30-20-17-27(22-28(39)23-38)37(30)36-32(34-31)35-33(24-11-7-5-8-12-24,25-13-9-6-10-14-25)26-15-18-29(40-2)19-16-26/h5-20,28,38-39H,3-4,21-23H2,1-2H3,(H,35,36)
InChIKeyXIGPQDDLRMGIFQ-UHFFFAOYSA-N
MW552.68 g/mol
LogP5.22
Rot. Bonds13

About 3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol

3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol (PubChem CID 130427765) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol
PubChem CID130427765
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Name3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol
SMILESCCCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nn2c(CC(O)CO)ccc12
InChIInChI=1S/C33H36N4O4/c1-3-4-21-41-31-30-20-17-27(22-28(39)23-38)37(30)36-32(34-31)35-33(24-11-7-5-8-12-24,25-13-9-6-10-14-25)26-15-18-29(40-2)19-16-26/h5-20,28,38-39H,3-4,21-23H2,1-2H3,(H,35,36)
InChIKeyXIGPQDDLRMGIFQ-UHFFFAOYSA-N
XLogP5.22
TPSA101.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 130427762
1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol
CID 140966225
1,3-bis[[(4-methoxyphenyl)-diphenylmethyl]amino]propan-2-ol
CID 10579918
[(2R)-1-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-yl]oxymethylphosphonic acid
CID 155652914
(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
1,1,5,5-tetrakis(4-methoxyphenyl)-1,5-diphenylpentan-3-ol
CID 70004134
(2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol
CID 90251449
1-[bis(4-methoxyphenyl)-phenylmethoxy]nonan-3-ol
CID 143649283
(2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 90247979
(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid
CID 175799050
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol?
The IUPAC name of 3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol (CID 130427765) is 3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol is CCCCOc1nc(NC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)nn2c(CC(O)CO)ccc12.
What is the InChIKey of 3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol?
The InChIKey is XIGPQDDLRMGIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-3-4-21-41-31-30-20-17-27(22-28(39)23-38)37(30)36-32(34-31)35-33(24-11-7-5-8-12-24,25-13-9-6-10-14-25)26-15-18-29(40-2)19-16-26/h5-20,28,38-39H,3-4,21-23H2,1-2H3,(H,35,36).
What are the key properties of 3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol?
3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol has a molecular weight of 552.68 g/mol, XLogP of 5.22, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol is sourced from PubChem (CID 130427765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).