5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one

C52H47N5O5 — CID 53400836

IUPAC5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one
SMILESCOc1ccc(C(Nc2nc(OCc3ccccc3)c3ncn(C4CC(OCc5ccccc5)C(COCc5ccccc5)C4=O)c3n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H47N5O5/c1-59-43-29-27-42(28-30-43)52(40-23-13-5-14-24-40,41-25-15-6-16-26-41)56-51-54-49-47(50(55-51)62-34-39-21-11-4-12-22-39)53-36-57(49)45-31-46(61-33-38-19-9-3-10-20-38)44(48(45)58)35-60-32-37-17-7-2-8-18-37/h2-30,36,44-46H,31-35H2,1H3,(H,54,55,56)
InChIKeyJBDUMGNQMZHOMS-UHFFFAOYSA-N
MW821.98 g/mol
LogP9.75
Rot. Bonds17

About 5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one

5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one (PubChem CID 53400836) has the molecular formula C52H47N5O5 and a molecular weight of 821.98 g/mol. Its IUPAC name is 5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one.

Molecular Properties

Compound Name5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one
PubChem CID53400836
Molecular FormulaC52H47N5O5
Molecular Weight821.98 g/mol
Exact Mass821.36
IUPAC Name5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one
SMILESCOc1ccc(C(Nc2nc(OCc3ccccc3)c3ncn(C4CC(OCc5ccccc5)C(COCc5ccccc5)C4=O)c3n2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H47N5O5/c1-59-43-29-27-42(28-30-43)52(40-23-13-5-14-24-40,41-25-15-6-16-26-41)56-51-54-49-47(50(55-51)62-34-39-21-11-4-12-22-39)53-36-57(49)45-31-46(61-33-38-19-9-3-10-20-38)44(48(45)58)35-60-32-37-17-7-2-8-18-37/h2-30,36,44-46H,31-35H2,1H3,(H,54,55,56)
InChIKeyJBDUMGNQMZHOMS-UHFFFAOYSA-N
XLogP9.75
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.98
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(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
N-methyl-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-6-phenylmethoxypurin-2-amine
CID 155058705
1-amino-9-[2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]purin-6-one
CID 142907456
[(2R,3S,5R)-3-acetyloxy-5-[8-bromo-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]oxolan-2-yl]methyl acetate
CID 101254885
(2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol
CID 90251449
(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-2-fluoro-4-methyloxolane-3,4-diol
CID 118683031
(3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol
CID 90248102
2-[2-[methoxy(trityl)amino]-6-phenylmethoxypurin-9-yl]cyclopentan-1-one
CID 151270966
(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-ol
CID 86658528
(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol
CID 90251506
1-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-4-phenylmethoxypyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol
CID 140966225

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one?
The IUPAC name of 5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one (CID 53400836) is 5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one.
What is the SMILES notation for 5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one?
The canonical SMILES for 5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one is COc1ccc(C(Nc2nc(OCc3ccccc3)c3ncn(C4CC(OCc5ccccc5)C(COCc5ccccc5)C4=O)c3n2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one?
The InChIKey is JBDUMGNQMZHOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47N5O5/c1-59-43-29-27-42(28-30-43)52(40-23-13-5-14-24-40,41-25-15-6-16-26-41)56-51-54-49-47(50(55-51)62-34-39-21-11-4-12-22-39)53-36-57(49)45-31-46(61-33-38-19-9-3-10-20-38)44(48(45)58)35-60-32-37-17-7-2-8-18-37/h2-30,36,44-46H,31-35H2,1H3,(H,54,55,56).
What are the key properties of 5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one?
5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one has a molecular weight of 821.98 g/mol, XLogP of 9.75, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-phenylmethoxypurin-9-yl]-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-one is sourced from PubChem (CID 53400836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).