N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide

C39H37N5O4 — CID 14254918

IUPACN-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OCC2CCC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)C2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H37N5O4/c1-46-33-19-14-30(15-20-33)39(29-11-7-4-8-12-29,31-16-21-34(47-2)22-17-31)48-24-27-13-18-32(23-27)44-26-42-35-36(40-25-41-37(35)44)43-38(45)28-9-5-3-6-10-28/h3-12,14-17,19-22,25-27,32H,13,18,23-24H2,1-2H3,(H,40,41,43,45)
InChIKeyJQUVMTXRAUTMOI-UHFFFAOYSA-N
MW639.76 g/mol
LogP7.45
Rot. Bonds11

About N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide

N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide (PubChem CID 14254918) has the molecular formula C39H37N5O4 and a molecular weight of 639.76 g/mol. Its IUPAC name is N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide
PubChem CID14254918
Molecular FormulaC39H37N5O4
Molecular Weight639.76 g/mol
Exact Mass639.28
IUPAC NameN-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide
SMILESCOc1ccc(C(OCC2CCC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)C2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H37N5O4/c1-46-33-19-14-30(15-20-33)39(29-11-7-4-8-12-29,31-16-21-34(47-2)22-17-31)48-24-27-13-18-32(23-27)44-26-42-35-36(40-25-41-37(35)44)43-38(45)28-9-5-3-6-10-28/h3-12,14-17,19-22,25-27,32H,13,18,23-24H2,1-2H3,(H,40,41,43,45)
InChIKeyJQUVMTXRAUTMOI-UHFFFAOYSA-N
XLogP7.45
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide
CID 150293364
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate
CID 138673407
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
N-[9-[(2R,3S,4R,5R)-3-hydroxy-4-iodo-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805360
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
CID 14778857
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547

Frequently Asked Questions

What is the IUPAC name of N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide (CID 14254918) is N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide is COc1ccc(C(OCC2CCC(n3cnc4c(NC(=O)c5ccccc5)ncnc43)C2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide?
The InChIKey is JQUVMTXRAUTMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N5O4/c1-46-33-19-14-30(15-20-33)39(29-11-7-4-8-12-29,31-16-21-34(47-2)22-17-31)48-24-27-13-18-32(23-27)44-26-42-35-36(40-25-41-37(35)44)43-38(45)28-9-5-3-6-10-28/h3-12,14-17,19-22,25-27,32H,13,18,23-24H2,1-2H3,(H,40,41,43,45).
What are the key properties of N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide?
N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide has a molecular weight of 639.76 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide is sourced from PubChem (CID 14254918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).