[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

C42H44F3N13O6 — CID 68966168

IUPAC[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)n1
InChIInChI=1S/C42H44F3N13O6/c1-2-58-53-36(52-54-58)34-33(64-40(61)42(43,44)45)32(59)39(63-34)57-24-48-31-35(47-22-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26)50-41(51-37(31)57)56-16-15-28(23-56)49-38(60)27-13-14-30(46-21-27)55-17-19-62-20-18-55/h3-14,21,24,28-29,32-34,39,59H,2,15-20,22-23H2,1H3,(H,49,60)(H,47,50,51)/t28-,32-,33+,34+,39-/m1/s1
InChIKeyLIRAVKCIRRGTOJ-QVPDYSHJSA-N
MW883.89 g/mol
LogP3.42
Rot. Bonds13

About [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 68966168) has the molecular formula C42H44F3N13O6 and a molecular weight of 883.89 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID68966168
Molecular FormulaC42H44F3N13O6
Molecular Weight883.89 g/mol
Exact Mass883.35
IUPAC Name[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)n1
InChIInChI=1S/C42H44F3N13O6/c1-2-58-53-36(52-54-58)34-33(64-40(61)42(43,44)45)32(59)39(63-34)57-24-48-31-35(47-22-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26)50-41(51-37(31)57)56-16-15-28(23-56)49-38(60)27-13-14-30(46-21-27)55-17-19-62-20-18-55/h3-14,21,24,28-29,32-34,39,59H,2,15-20,22-23H2,1H3,(H,49,60)(H,47,50,51)/t28-,32-,33+,34+,39-/m1/s1
InChIKeyLIRAVKCIRRGTOJ-QVPDYSHJSA-N
XLogP3.42
TPSA212.69 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.89
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (CID 68966168) is [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)[C@H](O)[C@@H]2OC(=O)C(F)(F)F)n1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is LIRAVKCIRRGTOJ-QVPDYSHJSA-N. The full InChI is InChI=1S/C42H44F3N13O6/c1-2-58-53-36(52-54-58)34-33(64-40(61)42(43,44)45)32(59)39(63-34)57-24-48-31-35(47-22-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26)50-41(51-37(31)57)56-16-15-28(23-56)49-38(60)27-13-14-30(46-21-27)55-17-19-62-20-18-55/h3-14,21,24,28-29,32-34,39,59H,2,15-20,22-23H2,1H3,(H,49,60)(H,47,50,51)/t28-,32-,33+,34+,39-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
[(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 883.89 g/mol, XLogP of 3.42, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68966168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).