9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one

C19H17BrF3N7O2 — CID 42605825

IUPAC9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCCc3cnc[nH]3)nc2n1Cc1cc(Br)ccc1COC(F)(F)F
InChIInChI=1S/C19H17BrF3N7O2/c20-13-2-1-11(9-32-19(21,22)23)12(5-13)8-30-16-15(28-18(30)31)7-26-17(29-16)25-4-3-14-6-24-10-27-14/h1-2,5-7,10H,3-4,8-9H2,(H,24,27)(H,28,31)(H,25,26,29)
InChIKeyVZSSKRWAKRKSAO-UHFFFAOYSA-N
MW512.29 g/mol
LogP3.34
Rot. Bonds8

About 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one

9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one (PubChem CID 42605825) has the molecular formula C19H17BrF3N7O2 and a molecular weight of 512.29 g/mol. Its IUPAC name is 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one
PubChem CID42605825
Molecular FormulaC19H17BrF3N7O2
Molecular Weight512.29 g/mol
Exact Mass511.06
IUPAC Name9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCCc3cnc[nH]3)nc2n1Cc1cc(Br)ccc1COC(F)(F)F
InChIInChI=1S/C19H17BrF3N7O2/c20-13-2-1-11(9-32-19(21,22)23)12(5-13)8-30-16-15(28-18(30)31)7-26-17(29-16)25-4-3-14-6-24-10-27-14/h1-2,5-7,10H,3-4,8-9H2,(H,24,27)(H,28,31)(H,25,26,29)
InChIKeyVZSSKRWAKRKSAO-UHFFFAOYSA-N
XLogP3.34
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.29
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(1S)-1-methoxyethyl]phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129139968
2-[2-[(1R)-1-methoxyethyl]phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129140001
2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one
CID 42605608
9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one
CID 42606164
9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one
CID 42606397
9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one
CID 42606400
9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(2-methyl-1H-imidazol-5-yl)methylamino]-7H-purin-8-one
CID 42606987
benzyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59166570
(2S,4S)-benzyl 2-(5-(4-bromophenyl)-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 59668868
9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-pyrrol-3-ylmethylamino)-7H-purin-8-one
CID 70952040
2-[2-(1-methoxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129139970
N-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide
CID 42605714

Frequently Asked Questions

What is the IUPAC name of 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one?
The IUPAC name of 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one (CID 42605825) is 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one.
What is the SMILES notation for 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one?
The canonical SMILES for 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one is O=c1[nH]c2cnc(NCCc3cnc[nH]3)nc2n1Cc1cc(Br)ccc1COC(F)(F)F.
What is the InChIKey of 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one?
The InChIKey is VZSSKRWAKRKSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N7O2/c20-13-2-1-11(9-32-19(21,22)23)12(5-13)8-30-16-15(28-18(30)31)7-26-17(29-16)25-4-3-14-6-24-10-27-14/h1-2,5-7,10H,3-4,8-9H2,(H,24,27)(H,28,31)(H,25,26,29).
What are the key properties of 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one?
9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one has a molecular weight of 512.29 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-8-one is sourced from PubChem (CID 42605825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).