2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol

C49H45N5O4 — CID 69304912

IUPAC2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol
SMILESCCC(CO)(OC(c1ccccc1)(c1ccccc1)c1cccc(OC)c1)n1cnc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3OC)ncnc21
InChIInChI=1S/C49H45N5O4/c1-4-47(33-55,58-49(38-24-13-7-14-25-38,39-26-15-8-16-27-39)40-28-19-29-41(32-40)56-2)54-35-52-44-45(50-34-51-46(44)54)53-48(36-20-9-5-10-21-36,37-22-11-6-12-23-37)42-30-17-18-31-43(42)57-3/h5-32,34-35,55H,4,33H2,1-3H3,(H,50,51,53)
InChIKeyVOJKCOYJFLYNKB-UHFFFAOYSA-N
MW767.93 g/mol
LogP9.31
Rot. Bonds15

About 2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol

2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol (PubChem CID 69304912) has the molecular formula C49H45N5O4 and a molecular weight of 767.93 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol
PubChem CID69304912
Molecular FormulaC49H45N5O4
Molecular Weight767.93 g/mol
Exact Mass767.35
IUPAC Name2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol
SMILESCCC(CO)(OC(c1ccccc1)(c1ccccc1)c1cccc(OC)c1)n1cnc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3OC)ncnc21
InChIInChI=1S/C49H45N5O4/c1-4-47(33-55,58-49(38-24-13-7-14-25-38,39-26-15-8-16-27-39)40-28-19-29-41(32-40)56-2)54-35-52-44-45(50-34-51-46(44)54)53-48(36-20-9-5-10-21-36,37-22-11-6-12-23-37)42-30-17-18-31-43(42)57-3/h5-32,34-35,55H,4,33H2,1-3H3,(H,50,51,53)
InChIKeyVOJKCOYJFLYNKB-UHFFFAOYSA-N
XLogP9.31
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.93
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-[[(2,3-dimethoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[[(2,3-dimethoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 139886209
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol
CID 58657756
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 58657746
[2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol
CID 67862082
9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 58657761
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine;[(2R,3S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methanol;methane
CID 163747444
[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900
N-[9-[(2R,3R,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-2-(hydroxymethyl)oxetan-2-yl]purin-6-yl]benzamide
CID 175033550
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine
CID 159359412
N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]purin-6-yl]benzamide
CID 154415720

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol?
The IUPAC name of 2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol (CID 69304912) is 2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol.
What is the SMILES notation for 2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol?
The canonical SMILES for 2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol is CCC(CO)(OC(c1ccccc1)(c1ccccc1)c1cccc(OC)c1)n1cnc2c(NC(c3ccccc3)(c3ccccc3)c3ccccc3OC)ncnc21.
What is the InChIKey of 2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol?
The InChIKey is VOJKCOYJFLYNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N5O4/c1-4-47(33-55,58-49(38-24-13-7-14-25-38,39-26-15-8-16-27-39)40-28-19-29-41(32-40)56-2)54-35-52-44-45(50-34-51-46(44)54)53-48(36-20-9-5-10-21-36,37-22-11-6-12-23-37)42-30-17-18-31-43(42)57-3/h5-32,34-35,55H,4,33H2,1-3H3,(H,50,51,53).
What are the key properties of 2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol?
2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol has a molecular weight of 767.93 g/mol, XLogP of 9.31, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)-diphenylmethoxy]-2-[6-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol is sourced from PubChem (CID 69304912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).