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

C30H41F3N8O — CID 170445771

IUPAC6-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-2-methyl-1-[4-(trifluoromethyl)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(C(F)(F)F)cc3)C(C)C)C[C@@H]2C)c2nc(C)n(C[C@@H]3CCCO3)c21
InChIInChI=1S/C30H41F3N8O/c1-6-23-15-38(19(4)14-40(23)26(18(2)3)21-9-11-22(12-10-21)30(31,32)33)27-25-28(41(17-34)29(35)37-27)39(20(5)36-25)16-24-8-7-13-42-24/h9-12,17-19,23-24,26,34-35H,6-8,13-16H2,1-5H3/b34-17+,35-29+/t19-,23+,24-,26-/m0/s1
InChIKeyUNLSAXWIRDDXOM-RBJWTXKFSA-N
MW586.71 g/mol
LogP5.36
Rot. Bonds8

About 6-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-2-methyl-1-[4-(trifluoromethyl)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-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine (PubChem CID 170445771) has the molecular formula C30H41F3N8O and a molecular weight of 586.71 g/mol. Its IUPAC name is 6-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-2-methyl-1-[4-(trifluoromethyl)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-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine
PubChem CID170445771
Molecular FormulaC30H41F3N8O
Molecular Weight586.71 g/mol
Exact Mass586.34
IUPAC Name6-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-2-methyl-1-[4-(trifluoromethyl)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(C(F)(F)F)cc3)C(C)C)C[C@@H]2C)c2nc(C)n(C[C@@H]3CCCO3)c21
InChIInChI=1S/C30H41F3N8O/c1-6-23-15-38(19(4)14-40(23)26(18(2)3)21-9-11-22(12-10-21)30(31,32)33)27-25-28(41(17-34)29(35)37-27)39(20(5)36-25)16-24-8-7-13-42-24/h9-12,17-19,23-24,26,34-35H,6-8,13-16H2,1-5H3/b34-17+,35-29+/t19-,23+,24-,26-/m0/s1
InChIKeyUNLSAXWIRDDXOM-RBJWTXKFSA-N
XLogP5.36
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 55.36
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-[(1S)-2-methyl-1-[4-(trifluoromethyl)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-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine (CID 170445771) is 6-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-2-methyl-1-[4-(trifluoromethyl)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-[(1S)-2-methyl-1-[4-(trifluoromethyl)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-[(1S)-2-methyl-1-[4-(trifluoromethyl)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(C(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-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine?
The InChIKey is UNLSAXWIRDDXOM-RBJWTXKFSA-N. The full InChI is InChI=1S/C30H41F3N8O/c1-6-23-15-38(19(4)14-40(23)26(18(2)3)21-9-11-22(12-10-21)30(31,32)33)27-25-28(41(17-34)29(35)37-27)39(20(5)36-25)16-24-8-7-13-42-24/h9-12,17-19,23-24,26,34-35H,6-8,13-16H2,1-5H3/b34-17+,35-29+/t19-,23+,24-,26-/m0/s1.
What are the key properties of 6-[(2S,5R)-5-ethyl-2-methyl-4-[(1S)-2-methyl-1-[4-(trifluoromethyl)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-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine has a molecular weight of 586.71 g/mol, XLogP of 5.36, 8 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-[(1S)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]-3-methanimidoyl-8-methyl-9-[[(2S)-oxolan-2-yl]methyl]purin-2-imine is sourced from PubChem (CID 170445771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).