N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide

C39H35N5O4 — CID 150293364

IUPACN-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide
SMILESC=C1[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)[C@H](CO)[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C39H35N5O4/c1-26-33(23-48-39(28-14-8-4-9-15-28,29-16-10-5-11-17-29)30-18-20-31(47-2)21-19-30)32(22-45)35(26)44-25-42-34-36(40-24-41-37(34)44)43-38(46)27-12-6-3-7-13-27/h3-21,24-25,32-33,35,45H,1,22-23H2,2H3,(H,40,41,43,46)/t32-,33+,35-/m0/s1
InChIKeyGIBLDGQLQMERAJ-UJNSZXMOSA-N
MW637.74 g/mol
LogP6.43
Rot. Bonds11

About N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide

N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide (PubChem CID 150293364) has the molecular formula C39H35N5O4 and a molecular weight of 637.74 g/mol. Its IUPAC name is N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide
PubChem CID150293364
Molecular FormulaC39H35N5O4
Molecular Weight637.74 g/mol
Exact Mass637.27
IUPAC NameN-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide
SMILESC=C1[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)[C@H](CO)[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C39H35N5O4/c1-26-33(23-48-39(28-14-8-4-9-15-28,29-16-10-5-11-17-29)30-18-20-31(47-2)21-19-30)32(22-45)35(26)44-25-42-34-36(40-24-41-37(34)44)43-38(46)27-12-6-3-7-13-27/h3-21,24-25,32-33,35,45H,1,22-23H2,2H3,(H,40,41,43,46)/t32-,33+,35-/m0/s1
InChIKeyGIBLDGQLQMERAJ-UJNSZXMOSA-N
XLogP6.43
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[9-[(2R,3R,4S)-3,4-bis[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxetan-2-yl]purin-6-yl]benzamide
CID 10463457
N-[9-[(1S,2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)-4-methylidenecyclobutyl]purin-6-yl]benzamide
CID 156903552
N-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide
CID 156903556
N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide
CID 14254918
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-[(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
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,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
S-[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] benzenecarbothioate
CID 138673407

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide (CID 150293364) is N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide is C=C1[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)[C@H](CO)[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide?
The InChIKey is GIBLDGQLQMERAJ-UJNSZXMOSA-N. The full InChI is InChI=1S/C39H35N5O4/c1-26-33(23-48-39(28-14-8-4-9-15-28,29-16-10-5-11-17-29)30-18-20-31(47-2)21-19-30)32(22-45)35(26)44-25-42-34-36(40-24-41-37(34)44)43-38(46)27-12-6-3-7-13-27/h3-21,24-25,32-33,35,45H,1,22-23H2,2H3,(H,40,41,43,46)/t32-,33+,35-/m0/s1.
What are the key properties of N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide?
N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide has a molecular weight of 637.74 g/mol, XLogP of 6.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide is sourced from PubChem (CID 150293364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).