6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine

C31H43F3N8O — CID 170795323

IUPAC6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine
SMILES[H]/N=C/n1/c(=N/[H])nc(N2C[C@@H](CC)N([C@@H](c3ccc(CC(F)(F)F)cc3)C(C)C)C[C@@H]2C)c2nc(C)n(C[C@@H]3CCCO3)c21
InChIInChI=1S/C31H43F3N8O/c1-6-24-16-39(20(4)15-41(24)27(19(2)3)23-11-9-22(10-12-23)14-31(32,33)34)28-26-29(42(18-35)30(36)38-28)40(21(5)37-26)17-25-8-7-13-43-25/h9-12,18-20,24-25,27,35-36H,6-8,13-17H2,1-5H3/b35-18+,36-30+/t20-,24+,25-,27+/m0/s1
InChIKeyLXUSPSUASHUJAJ-PEZKVAESSA-N
MW600.73 g/mol
LogP5.45
Rot. Bonds9

About 6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine

6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine (PubChem CID 170795323) has the molecular formula C31H43F3N8O and a molecular weight of 600.73 g/mol. Its IUPAC name is 6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine.

Molecular Properties

Compound Name6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine
PubChem CID170795323
Molecular FormulaC31H43F3N8O
Molecular Weight600.73 g/mol
Exact Mass600.35
IUPAC Name6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine
SMILES[H]/N=C/n1/c(=N/[H])nc(N2C[C@@H](CC)N([C@@H](c3ccc(CC(F)(F)F)cc3)C(C)C)C[C@@H]2C)c2nc(C)n(C[C@@H]3CCCO3)c21
InChIInChI=1S/C31H43F3N8O/c1-6-24-16-39(20(4)15-41(24)27(19(2)3)23-11-9-22(10-12-23)14-31(32,33)34)28-26-29(42(18-35)30(36)38-28)40(21(5)37-26)17-25-8-7-13-43-25/h9-12,18-20,24-25,27,35-36H,6-8,13-17H2,1-5H3/b35-18+,36-30+/t20-,24+,25-,27+/m0/s1
InChIKeyLXUSPSUASHUJAJ-PEZKVAESSA-N
XLogP5.45
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine?
The IUPAC name of 6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine (CID 170795323) is 6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine.
What is the SMILES notation for 6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine?
The canonical SMILES for 6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine is [H]/N=C/n1/c(=N/[H])nc(N2C[C@@H](CC)N([C@@H](c3ccc(CC(F)(F)F)cc3)C(C)C)C[C@@H]2C)c2nc(C)n(C[C@@H]3CCCO3)c21.
What is the InChIKey of 6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine?
The InChIKey is LXUSPSUASHUJAJ-PEZKVAESSA-N. The full InChI is InChI=1S/C31H43F3N8O/c1-6-24-16-39(20(4)15-41(24)27(19(2)3)23-11-9-22(10-12-23)14-31(32,33)34)28-26-29(42(18-35)30(36)38-28)40(21(5)37-26)17-25-8-7-13-43-25/h9-12,18-20,24-25,27,35-36H,6-8,13-17H2,1-5H3/b35-18+,36-30+/t20-,24+,25-,27+/m0/s1.
What are the key properties of 6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine?
6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine has a molecular weight of 600.73 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,5R)-5-ethyl-2-methyl-4-[(1R)-2-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine is sourced from PubChem (CID 170795323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).