1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol

C36H34N4O3 — CID 140966225

IUPAC1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol
SMILESCOc1ccc(C(Nc2nc(OCc3ccccc3)c3ccc(CC(C)O)n3n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H34N4O3/c1-26(41)24-31-20-23-33-34(43-25-27-12-6-3-7-13-27)37-35(39-40(31)33)38-36(28-14-8-4-9-15-28,29-16-10-5-11-17-29)30-18-21-32(42-2)22-19-30/h3-23,26,41H,24-25H2,1-2H3,(H,38,39)
InChIKeyYQPIPPYDKHNSQY-UHFFFAOYSA-N
MW570.69 g/mol
LogP6.64
Rot. Bonds11

About 1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol

1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol (PubChem CID 140966225) has the molecular formula C36H34N4O3 and a molecular weight of 570.69 g/mol. Its IUPAC name is 1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol
PubChem CID140966225
Molecular FormulaC36H34N4O3
Molecular Weight570.69 g/mol
Exact Mass570.26
IUPAC Name1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol
SMILESCOc1ccc(C(Nc2nc(OCc3ccccc3)c3ccc(CC(C)O)n3n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H34N4O3/c1-26(41)24-31-20-23-33-34(43-25-27-12-6-3-7-13-27)37-35(39-40(31)33)38-36(28-14-8-4-9-15-28,29-16-10-5-11-17-29)30-18-21-32(42-2)22-19-30/h3-23,26,41H,24-25H2,1-2H3,(H,38,39)
InChIKeyYQPIPPYDKHNSQY-UHFFFAOYSA-N
XLogP6.64
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-butoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]propane-1,2-diol
CID 130427765
7-bromo-4-butoxy-N-[(4-methoxyphenyl)-diphenylmethyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 130427762
(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
1,3-bis[[(4-methoxyphenyl)-diphenylmethyl]amino]propan-2-ol
CID 10579918
(1S,2R,3S,5S)-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 99649405
(1S,2S,3S,5R)-5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 99681084
5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one
CID 53400836
(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid
CID 175799050
[(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate
CID 101254885
N-benzyl-1,1-bis(4-methoxyphenyl)-1-phenylmethan(15N)amine
CID 11795851
(2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol
CID 90251449

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol?
The IUPAC name of 1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol (CID 140966225) is 1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol.
What is the SMILES notation for 1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol?
The canonical SMILES for 1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol is COc1ccc(C(Nc2nc(OCc3ccccc3)c3ccc(CC(C)O)n3n2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol?
The InChIKey is YQPIPPYDKHNSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O3/c1-26(41)24-31-20-23-33-34(43-25-27-12-6-3-7-13-27)37-35(39-40(31)33)38-36(28-14-8-4-9-15-28,29-16-10-5-11-17-29)30-18-21-32(42-2)22-19-30/h3-23,26,41H,24-25H2,1-2H3,(H,38,39).
What are the key properties of 1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol?
1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol has a molecular weight of 570.69 g/mol, XLogP of 6.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol is sourced from PubChem (CID 140966225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).