N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide

C39H38N6O5 — CID 158619840

IUPACN-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(O[C@@H]2[C@H](C)C(CN)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H38N6O5/c1-25-32(22-40)49-38(45-24-43-33-35(41-23-42-36(33)45)44-37(46)26-10-6-4-7-11-26)34(25)50-39(27-12-8-5-9-13-27,28-14-18-30(47-2)19-15-28)29-16-20-31(48-3)21-17-29/h4-21,23-25,32,34,38H,22,40H2,1-3H3,(H,41,42,44,46)/t25-,32?,34-,38-/m1/s1
InChIKeyZTMMSUNLFCQIJF-OUTPYAPMSA-N
MW670.77 g/mol
LogP5.97
Rot. Bonds11

About N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide (PubChem CID 158619840) has the molecular formula C39H38N6O5 and a molecular weight of 670.77 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide
PubChem CID158619840
Molecular FormulaC39H38N6O5
Molecular Weight670.77 g/mol
Exact Mass670.29
IUPAC NameN-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc(C(O[C@@H]2[C@H](C)C(CN)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H38N6O5/c1-25-32(22-40)49-38(45-24-43-33-35(41-23-42-36(33)45)44-37(46)26-10-6-4-7-11-26)34(25)50-39(27-12-8-5-9-13-27,28-14-18-30(47-2)19-15-28)29-16-20-31(48-3)21-17-29/h4-21,23-25,32,34,38H,22,40H2,1-3H3,(H,41,42,44,46)/t25-,32?,34-,38-/m1/s1
InChIKeyZTMMSUNLFCQIJF-OUTPYAPMSA-N
XLogP5.97
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 155627837
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,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
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid
CID 174995481
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
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,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 174097696
[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate
CID 66842606
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide (CID 158619840) is N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(O[C@@H]2[C@H](C)C(CN)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is ZTMMSUNLFCQIJF-OUTPYAPMSA-N. The full InChI is InChI=1S/C39H38N6O5/c1-25-32(22-40)49-38(45-24-43-33-35(41-23-42-36(33)45)44-37(46)26-10-6-4-7-11-26)34(25)50-39(27-12-8-5-9-13-27,28-14-18-30(47-2)19-15-28)29-16-20-31(48-3)21-17-29/h4-21,23-25,32,34,38H,22,40H2,1-3H3,(H,41,42,44,46)/t25-,32?,34-,38-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 670.77 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 158619840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).