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

C42H44F3N13O6 — CID 69239888

IUPAC[(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCn1nnc([C@@]2(n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)OC[C@H](OC(=O)C(F)(F)F)[C@H]2O)n1
InChIInChI=1S/C42H44F3N13O6/c1-2-58-53-38(52-54-58)41(34(59)31(24-63-41)64-39(61)42(43,44)45)57-25-48-33-35(47-22-30(26-9-5-3-6-10-26)27-11-7-4-8-12-27)50-40(51-36(33)57)56-16-15-29(23-56)49-37(60)28-13-14-32(46-21-28)55-17-19-62-20-18-55/h3-14,21,25,29-31,34,59H,2,15-20,22-24H2,1H3,(H,49,60)(H,47,50,51)/t29-,31+,34-,41+/m1/s1
InChIKeyFHWRKPDLZMMPPZ-WGSZZRIQSA-N
MW883.89 g/mol
LogP2.88
Rot. Bonds13

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

[(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 69239888) has the molecular formula C42H44F3N13O6 and a molecular weight of 883.89 g/mol. Its IUPAC name is [(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID69239888
Molecular FormulaC42H44F3N13O6
Molecular Weight883.89 g/mol
Exact Mass883.35
IUPAC Name[(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCn1nnc([C@@]2(n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)OC[C@H](OC(=O)C(F)(F)F)[C@H]2O)n1
InChIInChI=1S/C42H44F3N13O6/c1-2-58-53-38(52-54-58)41(34(59)31(24-63-41)64-39(61)42(43,44)45)57-25-48-33-35(47-22-30(26-9-5-3-6-10-26)27-11-7-4-8-12-27)50-40(51-36(33)57)56-16-15-29(23-56)49-37(60)28-13-14-32(46-21-28)55-17-19-62-20-18-55/h3-14,21,25,29-31,34,59H,2,15-20,22-24H2,1H3,(H,49,60)(H,47,50,51)/t29-,31+,34-,41+/m1/s1
InChIKeyFHWRKPDLZMMPPZ-WGSZZRIQSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze [(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(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 [(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (CID 69239888) is [(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is CCn1nnc([C@@]2(n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)c6ccc(N7CCOCC7)nc6)C5)nc43)OC[C@H](OC(=O)C(F)(F)F)[C@H]2O)n1.
What is the InChIKey of [(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is FHWRKPDLZMMPPZ-WGSZZRIQSA-N. The full InChI is InChI=1S/C42H44F3N13O6/c1-2-58-53-38(52-54-58)41(34(59)31(24-63-41)64-39(61)42(43,44)45)57-25-48-33-35(47-22-30(26-9-5-3-6-10-26)27-11-7-4-8-12-27)50-40(51-36(33)57)56-16-15-29(23-56)49-37(60)28-13-14-32(46-21-28)55-17-19-62-20-18-55/h3-14,21,25,29-31,34,59H,2,15-20,22-24H2,1H3,(H,49,60)(H,47,50,51)/t29-,31+,34-,41+/m1/s1.
What are the key properties of [(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
[(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 883.89 g/mol, XLogP of 2.88, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69239888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).