2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one

C17H25F3N4O3 — CID 129099913

IUPAC2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one
SMILESCN1c2ncn(C)c2C(=O)N(CC2CCC(C(C)(O)C(F)(F)F)CC2)C1O
InChIInChI=1S/C17H25F3N4O3/c1-16(27,17(18,19)20)11-6-4-10(5-7-11)8-24-14(25)12-13(21-9-22(12)2)23(3)15(24)26/h9-11,15,26-27H,4-8H2,1-3H3
InChIKeyMNKUBNMJAYRMPD-UHFFFAOYSA-N
MW390.41 g/mol
LogP1.71
Rot. Bonds3

About 2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one

2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one (PubChem CID 129099913) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one.

Molecular Properties

Compound Name2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one
PubChem CID129099913
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Name2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one
SMILESCN1c2ncn(C)c2C(=O)N(CC2CCC(C(C)(O)C(F)(F)F)CC2)C1O
InChIInChI=1S/C17H25F3N4O3/c1-16(27,17(18,19)20)11-6-4-10(5-7-11)8-24-14(25)12-13(21-9-22(12)2)23(3)15(24)26/h9-11,15,26-27H,4-8H2,1-3H3
InChIKeyMNKUBNMJAYRMPD-UHFFFAOYSA-N
XLogP1.71
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one?
The IUPAC name of 2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one (CID 129099913) is 2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one.
What is the SMILES notation for 2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one?
The canonical SMILES for 2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one is CN1c2ncn(C)c2C(=O)N(CC2CCC(C(C)(O)C(F)(F)F)CC2)C1O.
What is the InChIKey of 2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one?
The InChIKey is MNKUBNMJAYRMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O3/c1-16(27,17(18,19)20)11-6-4-10(5-7-11)8-24-14(25)12-13(21-9-22(12)2)23(3)15(24)26/h9-11,15,26-27H,4-8H2,1-3H3.
What are the key properties of 2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one?
2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one has a molecular weight of 390.41 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,7-dimethyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl]methyl]-2H-purin-6-one is sourced from PubChem (CID 129099913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).