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

C33H33Cl2N5O2 — CID 118595241

IUPAC6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine
SMILESCC[C@H]1OC(n2cnc3c(Cl)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@](C)(Cl)[C@@H]1C
InChIInChI=1S/C33H33Cl2N5O2/c1-5-26-21(2)32(3,35)30(42-26)40-20-36-27-28(34)37-31(38-29(27)40)39-33(22-12-8-6-9-13-22,23-14-10-7-11-15-23)24-16-18-25(41-4)19-17-24/h6-21,26,30H,5H2,1-4H3,(H,37,38,39)/t21-,26-,30?,32-/m1/s1
InChIKeyIJVVXTQUDYZCGZ-VHRMESEISA-N
MW602.57 g/mol
LogP7.83
Rot. Bonds8

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

6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine (PubChem CID 118595241) has the molecular formula C33H33Cl2N5O2 and a molecular weight of 602.57 g/mol. Its IUPAC name is 6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine
PubChem CID118595241
Molecular FormulaC33H33Cl2N5O2
Molecular Weight602.57 g/mol
Exact Mass601.20
IUPAC Name6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine
SMILESCC[C@H]1OC(n2cnc3c(Cl)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@](C)(Cl)[C@@H]1C
InChIInChI=1S/C33H33Cl2N5O2/c1-5-26-21(2)32(3,35)30(42-26)40-20-36-27-28(34)37-31(38-29(27)40)39-33(22-12-8-6-9-13-22,23-14-10-7-11-15-23)24-16-18-25(41-4)19-17-24/h6-21,26,30H,5H2,1-4H3,(H,37,38,39)/t21-,26-,30?,32-/m1/s1
InChIKeyIJVVXTQUDYZCGZ-VHRMESEISA-N
XLogP7.83
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.57
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-5-ethyl-3-methyloxolane-3,4-diol
CID 90251449
(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
(2R,3R,4R,5R)-2-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 90247979
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
(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
(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
(3R,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-4-fluoro-2-methylideneoxolan-3-ol
CID 90248102
(2S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118019528
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,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol
CID 15126199
9-[(2R,4aS,6R,7R,7aS)-4a,7-difluoro-7-methyl-2-oxo-2-propan-2-yloxy-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxy-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine
CID 90251495
[(2S,3S,4R,5R)-3-benzoyloxy-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90248045

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine (CID 118595241) is 6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine is CC[C@H]1OC(n2cnc3c(Cl)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)[C@](C)(Cl)[C@@H]1C.
What is the InChIKey of 6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine?
The InChIKey is IJVVXTQUDYZCGZ-VHRMESEISA-N. The full InChI is InChI=1S/C33H33Cl2N5O2/c1-5-26-21(2)32(3,35)30(42-26)40-20-36-27-28(34)37-31(38-29(27)40)39-33(22-12-8-6-9-13-22,23-14-10-7-11-15-23)24-16-18-25(41-4)19-17-24/h6-21,26,30H,5H2,1-4H3,(H,37,38,39)/t21-,26-,30?,32-/m1/s1.
What are the key properties of 6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine?
6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine has a molecular weight of 602.57 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine is sourced from PubChem (CID 118595241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).