9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one

C27H35F3N6O3 — CID 176717066

IUPAC9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one
SMILESCCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(=O)n(C)c3c2nc(C)n3CC2OCCC2O)C(C)C1
InChIInChI=1S/C27H35F3N6O3/c1-5-20(18-6-8-19(9-7-18)27(28,29)30)34-11-12-35(16(2)14-34)24-23-25(33(4)26(38)32-24)36(17(3)31-23)15-22-21(37)10-13-39-22/h6-9,16,20-22,37H,5,10-15H2,1-4H3
InChIKeyBZIHIXWXPFIAOK-UHFFFAOYSA-N
MW548.61 g/mol
LogP3.27
Rot. Bonds6

About 9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one

9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one (PubChem CID 176717066) has the molecular formula C27H35F3N6O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is 9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one.

Molecular Properties

Compound Name9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one
PubChem CID176717066
Molecular FormulaC27H35F3N6O3
Molecular Weight548.61 g/mol
Exact Mass548.27
IUPAC Name9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one
SMILESCCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(=O)n(C)c3c2nc(C)n3CC2OCCC2O)C(C)C1
InChIInChI=1S/C27H35F3N6O3/c1-5-20(18-6-8-19(9-7-18)27(28,29)30)34-11-12-35(16(2)14-34)24-23-25(33(4)26(38)32-24)36(17(3)31-23)15-22-21(37)10-13-39-22/h6-9,16,20-22,37H,5,10-15H2,1-4H3
InChIKeyBZIHIXWXPFIAOK-UHFFFAOYSA-N
XLogP3.27
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one?
The IUPAC name of 9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one (CID 176717066) is 9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one.
What is the SMILES notation for 9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one?
The canonical SMILES for 9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one is CCC(c1ccc(C(F)(F)F)cc1)N1CCN(c2nc(=O)n(C)c3c2nc(C)n3CC2OCCC2O)C(C)C1.
What is the InChIKey of 9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one?
The InChIKey is BZIHIXWXPFIAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O3/c1-5-20(18-6-8-19(9-7-18)27(28,29)30)34-11-12-35(16(2)14-34)24-23-25(33(4)26(38)32-24)36(17(3)31-23)15-22-21(37)10-13-39-22/h6-9,16,20-22,37H,5,10-15H2,1-4H3.
What are the key properties of 9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one?
9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one has a molecular weight of 548.61 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-hydroxyoxolan-2-yl)methyl]-3,8-dimethyl-6-[2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazin-1-yl]purin-2-one is sourced from PubChem (CID 176717066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).