9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one

C19H21BrF3N7O2 — CID 42605824

IUPAC9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NC[C@H]3CNCCN3)nc2n1Cc1cc(Br)ccc1COC(F)(F)F
InChIInChI=1S/C19H21BrF3N7O2/c20-13-2-1-11(10-32-19(21,22)23)12(5-13)9-30-16-15(28-18(30)31)8-27-17(29-16)26-7-14-6-24-3-4-25-14/h1-2,5,8,14,24-25H,3-4,6-7,9-10H2,(H,28,31)(H,26,27,29)/t14-/m1/s1
InChIKeyGUQFOWDLFBLOIG-CQSZACIVSA-N
MW516.32 g/mol
LogP1.94
Rot. Bonds7

About 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one

9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one (PubChem CID 42605824) has the molecular formula C19H21BrF3N7O2 and a molecular weight of 516.32 g/mol. Its IUPAC name is 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one
PubChem CID42605824
Molecular FormulaC19H21BrF3N7O2
Molecular Weight516.32 g/mol
Exact Mass515.09
IUPAC Name9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NC[C@H]3CNCCN3)nc2n1Cc1cc(Br)ccc1COC(F)(F)F
InChIInChI=1S/C19H21BrF3N7O2/c20-13-2-1-11(10-32-19(21,22)23)12(5-13)9-30-16-15(28-18(30)31)8-27-17(29-16)26-7-14-6-24-3-4-25-14/h1-2,5,8,14,24-25H,3-4,6-7,9-10H2,(H,28,31)(H,26,27,29)/t14-/m1/s1
InChIKeyGUQFOWDLFBLOIG-CQSZACIVSA-N
XLogP1.94
TPSA108.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.32
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one?
The IUPAC name of 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one (CID 42605824) is 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one.
What is the SMILES notation for 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one?
The canonical SMILES for 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one is O=c1[nH]c2cnc(NC[C@H]3CNCCN3)nc2n1Cc1cc(Br)ccc1COC(F)(F)F.
What is the InChIKey of 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one?
The InChIKey is GUQFOWDLFBLOIG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21BrF3N7O2/c20-13-2-1-11(10-32-19(21,22)23)12(5-13)9-30-16-15(28-18(30)31)8-27-17(29-16)26-7-14-6-24-3-4-25-14/h1-2,5,8,14,24-25H,3-4,6-7,9-10H2,(H,28,31)(H,26,27,29)/t14-/m1/s1.
What are the key properties of 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one?
9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one has a molecular weight of 516.32 g/mol, XLogP of 1.94, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[[(2R)-piperazin-2-yl]methylamino]-7H-purin-8-one is sourced from PubChem (CID 42605824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).