9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine

C33H35N5O2 — CID 59637536

IUPAC9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnc32)C(C)C1C
InChIInChI=1S/C33H35N5O2/c1-5-28-22(2)23(3)32(40-28)38-21-36-29-30(34-20-35-31(29)38)37-33(24-12-8-6-9-13-24,25-14-10-7-11-15-25)26-16-18-27(39-4)19-17-26/h6-23,28,32H,5H2,1-4H3,(H,34,35,37)/t22?,23?,28-,32-/m1/s1
InChIKeyVVEJPHBVBNGMBS-MBPUFVAZSA-N
MW533.68 g/mol
LogP6.82
Rot. Bonds8

About 9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine

9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine (PubChem CID 59637536) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
PubChem CID59637536
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC Name9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnc32)C(C)C1C
InChIInChI=1S/C33H35N5O2/c1-5-28-22(2)23(3)32(40-28)38-21-36-29-30(34-20-35-31(29)38)37-33(24-12-8-6-9-13-24,25-14-10-7-11-15-25)26-16-18-27(39-4)19-17-26/h6-23,28,32H,5H2,1-4H3,(H,34,35,37)/t22?,23?,28-,32-/m1/s1
InChIKeyVVEJPHBVBNGMBS-MBPUFVAZSA-N
XLogP6.82
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine with MolForge

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Related Compounds

9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine
CID 159359412
9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 158524872
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine;[(2R,3S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methanol;methane
CID 163747444
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 170387594
(2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol
CID 21145695
(2R,3S,5R)-4-(dimethylamino)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21145699
(2R,3R,5S)-5-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-2-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-morpholin-4-yloxolan-3-ol
CID 21145682
[(2R,4S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-(tritylamino)purin-9-yl]oxolan-3-yl] acetate
CID 153285900
[(2R,4S,5R)-3,4-dimethoxy-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 153285987
[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 102187641
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 9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
The IUPAC name of 9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine (CID 59637536) is 9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine.
What is the SMILES notation for 9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
The canonical SMILES for 9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine is CC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnc32)C(C)C1C.
What is the InChIKey of 9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
The InChIKey is VVEJPHBVBNGMBS-MBPUFVAZSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-5-28-22(2)23(3)32(40-28)38-21-36-29-30(34-20-35-31(29)38)37-33(24-12-8-6-9-13-24,25-14-10-7-11-15-25)26-16-18-27(39-4)19-17-26/h6-23,28,32H,5H2,1-4H3,(H,34,35,37)/t22?,23?,28-,32-/m1/s1.
What are the key properties of 9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine has a molecular weight of 533.68 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine is sourced from PubChem (CID 59637536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).