[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate

C41H41F3N10O7 — CID 87636264

About [[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate

[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate (PubChem CID 87636264) has the molecular formula C41H41F3N10O7 and a molecular weight of 842.84 g/mol. Its IUPAC name is [[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate
• PubChem CID: 87636264
• Molecular Formula: C41H41F3N10O7
• Molecular Weight: 842.84 g/mol
• Exact Mass: 842.31
• IUPAC Name: [[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate
• SMILES: CCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](N(OC(=O)C(F)(F)F)C(=O)NCc6ccccn6)C5)nc43)[C@@H](O)[C@@H]2O)on1
• InChI: InChI=1S/C41H41F3N10O7/c1-2-26-19-30(60-51-26)34-32(55)33(56)37(59-34)53-23-48-31-35(46-21-29(24-11-5-3-6-12-24)25-13-7-4-8-14-25)49-39(50-36(31)53)52-18-16-28(22-52)54(61-38(57)41(42,43)44)40(58)47-20-27-15-9-10-17-45-27/h3-15,17,19,23,28-29,32-34,37,55-56H,2,16,18,20-22H2,1H3,(H,47,58)(H,46,49,50)/t28-,32+,33+,34-,37-/m1/s1
• InChIKey: CONRHZWXWONLOO-QJNVZBFBSA-N
• XLogP: 4.82
• TPSA: 206.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.84
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate (CID 87636264) is [[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate is CCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](N(OC(=O)C(F)(F)F)C(=O)NCc6ccccn6)C5)nc43)[C@@H](O)[C@@H]2O)on1.

What is the InChIKey of [[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate?

The InChIKey is CONRHZWXWONLOO-QJNVZBFBSA-N. The full InChI is InChI=1S/C41H41F3N10O7/c1-2-26-19-30(60-51-26)34-32(55)33(56)37(59-34)53-23-48-31-35(46-21-29(24-11-5-3-6-12-24)25-13-7-4-8-14-25)49-39(50-36(31)53)52-18-16-28(22-52)54(61-38(57)41(42,43)44)40(58)47-20-27-15-9-10-17-45-27/h3-15,17,19,23,28-29,32-34,37,55-56H,2,16,18,20-22H2,1H3,(H,47,58)(H,46,49,50)/t28-,32+,33+,34-,37-/m1/s1.

What are the key properties of [[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate?

[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate has a molecular weight of 842.84 g/mol, XLogP of 4.82, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-(pyridin-2-ylmethylcarbamoyl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87636264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).