7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one

C18H20F3N5O2 — CID 54461305

IUPAC7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one
SMILESCn1c(NC(C)(C)CO)nc2nc(C(F)(F)F)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C18H20F3N5O2/c1-17(2,10-27)24-16-23-13-12(14(28)25(16)3)26(15(22-13)18(19,20)21)9-11-7-5-4-6-8-11/h4-8,27H,9-10H2,1-3H3,(H,23,24)
InChIKeyXBURGHLKFSPYKX-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.38
Rot. Bonds5

About 7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one

7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one (PubChem CID 54461305) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one.

Molecular Properties

Compound Name7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one
PubChem CID54461305
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one
SMILESCn1c(NC(C)(C)CO)nc2nc(C(F)(F)F)n(Cc3ccccc3)c2c1=O
InChIInChI=1S/C18H20F3N5O2/c1-17(2,10-27)24-16-23-13-12(14(28)25(16)3)26(15(22-13)18(19,20)21)9-11-7-5-4-6-8-11/h4-8,27H,9-10H2,1-3H3,(H,23,24)
InChIKeyXBURGHLKFSPYKX-UHFFFAOYSA-N
XLogP2.38
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one?
The IUPAC name of 7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one (CID 54461305) is 7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one.
What is the SMILES notation for 7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one?
The canonical SMILES for 7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one is Cn1c(NC(C)(C)CO)nc2nc(C(F)(F)F)n(Cc3ccccc3)c2c1=O.
What is the InChIKey of 7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one?
The InChIKey is XBURGHLKFSPYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c1-17(2,10-27)24-16-23-13-12(14(28)25(16)3)26(15(22-13)18(19,20)21)9-11-7-5-4-6-8-11/h4-8,27H,9-10H2,1-3H3,(H,23,24).
What are the key properties of 7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one?
7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one has a molecular weight of 395.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-methyl-8-(trifluoromethyl)purin-6-one is sourced from PubChem (CID 54461305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).