2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol

C50H47N5O6 — CID 67883718

IUPAC2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol
SMILESCOc1ccc(N(c2nc(OC)c3ncn(COC(CO)COC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)c3n2)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C50H47N5O6/c1-57-42-28-24-40(25-29-42)50(38-20-12-6-13-21-38,39-22-14-7-15-23-39)61-33-44(32-56)60-35-54-34-51-45-47(54)52-49(53-48(45)59-3)55(41-26-30-43(58-2)31-27-41)46(36-16-8-4-9-17-36)37-18-10-5-11-19-37/h4-31,34,44,46,56H,32-33,35H2,1-3H3
InChIKeyMIUGVZPWAZDQFE-UHFFFAOYSA-N
MW813.96 g/mol
LogP9.12
Rot. Bonds18

About 2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol

2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol (PubChem CID 67883718) has the molecular formula C50H47N5O6 and a molecular weight of 813.96 g/mol. Its IUPAC name is 2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol.

Molecular Properties

Compound Name2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol
PubChem CID67883718
Molecular FormulaC50H47N5O6
Molecular Weight813.96 g/mol
Exact Mass813.35
IUPAC Name2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol
SMILESCOc1ccc(N(c2nc(OC)c3ncn(COC(CO)COC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)c3n2)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C50H47N5O6/c1-57-42-28-24-40(25-29-42)50(38-20-12-6-13-21-38,39-22-14-7-15-23-39)61-33-44(32-56)60-35-54-34-51-45-47(54)52-49(53-48(45)59-3)55(41-26-30-43(58-2)31-27-41)46(36-16-8-4-9-17-36)37-18-10-5-11-19-37/h4-31,34,44,46,56H,32-33,35H2,1-3H3
InChIKeyMIUGVZPWAZDQFE-UHFFFAOYSA-N
XLogP9.12
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.96
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol with MolForge

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Related Compounds

1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol
CID 67883438
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996
3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 142497065
1-(6-amino-2-methylpurin-9-yl)-3-methoxy-4-[(4-methoxyphenyl)-diphenylmethoxy]butan-2-ol
CID 142302814
9-[(4R)-4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-hydroxy-2-oxopentyl]-1H-purin-6-one
CID 159810858
N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135870711
N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide
CID 122377010
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(4-methoxyphenoxy)propan-2-yl]oxy-hydroxy-oxophosphanium
CID 10721654
2-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyethanol
CID 142497056
1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 139633696
(2S)-2-[8-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]purin-9-yl]propan-1-ol
CID 146503038

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol?
The IUPAC name of 2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol (CID 67883718) is 2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol.
What is the SMILES notation for 2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol?
The canonical SMILES for 2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol is COc1ccc(N(c2nc(OC)c3ncn(COC(CO)COC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)c3n2)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol?
The InChIKey is MIUGVZPWAZDQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47N5O6/c1-57-42-28-24-40(25-29-42)50(38-20-12-6-13-21-38,39-22-14-7-15-23-39)61-33-44(32-56)60-35-54-34-51-45-47(54)52-49(53-48(45)59-3)55(41-26-30-43(58-2)31-27-41)46(36-16-8-4-9-17-36)37-18-10-5-11-19-37/h4-31,34,44,46,56H,32-33,35H2,1-3H3.
What are the key properties of 2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol?
2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol has a molecular weight of 813.96 g/mol, XLogP of 9.12, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol is sourced from PubChem (CID 67883718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).