[(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate

C36H40F3N9O3 — CID 69137175

About [(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate

[(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 69137175) has the molecular formula C36H40F3N9O3 and a molecular weight of 703.77 g/mol. Its IUPAC name is [(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate
• PubChem CID: 69137175
• Molecular Formula: C36H40F3N9O3
• Molecular Weight: 703.77 g/mol
• Exact Mass: 703.32
• IUPAC Name: [(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate
• SMILES: Cc1cnn([C@H]2C[C@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NC5CCC(N)CC5)nc43)[C@H](OC(=O)C(F)(F)F)[C@H]2O)c1
• InChI: InChI=1S/C36H40F3N9O3/c1-21-17-43-48(19-21)27-16-28(31(30(27)49)51-34(50)36(37,38)39)47-20-42-29-32(45-35(46-33(29)47)44-25-14-12-24(40)13-15-25)41-18-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,17,19-20,24-28,30-31,49H,12-16,18,40H2,1H3,(H2,41,44,45,46)/t24?,25?,27-,28-,30-,31-/m0/s1
• InChIKey: UJNOJSYIAJVNHT-MLFDLCNFSA-N
• XLogP: 5.28
• TPSA: 158.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.77
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate (CID 69137175) is [(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate is Cc1cnn([C@H]2C[C@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NC5CCC(N)CC5)nc43)[C@H](OC(=O)C(F)(F)F)[C@H]2O)c1.

What is the InChIKey of [(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate?

The InChIKey is UJNOJSYIAJVNHT-MLFDLCNFSA-N. The full InChI is InChI=1S/C36H40F3N9O3/c1-21-17-43-48(19-21)27-16-28(31(30(27)49)51-34(50)36(37,38)39)47-20-42-29-32(45-35(46-33(29)47)44-25-14-12-24(40)13-15-25)41-18-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,17,19-20,24-28,30-31,49H,12-16,18,40H2,1H3,(H2,41,44,45,46)/t24?,25?,27-,28-,30-,31-/m0/s1.

What are the key properties of [(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate?

[(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 703.77 g/mol, XLogP of 5.28, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69137175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).