[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

C43H48F3N11O6 — CID 67274523

About [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 67274523) has the molecular formula C43H48F3N11O6 and a molecular weight of 871.92 g/mol. Its IUPAC name is [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
• PubChem CID: 67274523
• Molecular Formula: C43H48F3N11O6
• Molecular Weight: 871.92 g/mol
• Exact Mass: 871.37
• IUPAC Name: [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
• SMILES: CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F
• InChI: InChI=1S/C43H48F3N11O6/c1-2-33(58)53-30-23-31(35(59)36(30)63-41(61)43(44,45)46)57-25-51-34-37(50-24-29(26-11-5-3-6-12-26)27-13-7-4-8-14-27)54-38(55-39(34)57)40(60)48-19-20-49-42(62)52-28-16-21-56(22-17-28)32-15-9-10-18-47-32/h3-15,18,25,28-31,35-36,59H,2,16-17,19-24H2,1H3,(H,48,60)(H,53,58)(H2,49,52,62)(H,50,54,55)/t30-,31+,35-,36+/m0/s1
• InChIKey: WHVFIEKPFJUHFM-JWQWQFMJSA-N
• XLogP: 3.84
• TPSA: 217.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.92
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (CID 67274523) is [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1OC(=O)C(F)(F)F.

What is the InChIKey of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

The InChIKey is WHVFIEKPFJUHFM-JWQWQFMJSA-N. The full InChI is InChI=1S/C43H48F3N11O6/c1-2-33(58)53-30-23-31(35(59)36(30)63-41(61)43(44,45)46)57-25-51-34-37(50-24-29(26-11-5-3-6-12-26)27-13-7-4-8-14-27)54-38(55-39(34)57)40(60)48-19-20-49-42(62)52-28-16-21-56(22-17-28)32-15-9-10-18-47-32/h3-15,18,25,28-31,35-36,59H,2,16-17,19-24H2,1H3,(H,48,60)(H,53,58)(H2,49,52,62)(H,50,54,55)/t30-,31+,35-,36+/m0/s1.

What are the key properties of [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?

[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 871.92 g/mol, XLogP of 3.84, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67274523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).