9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one

C17H13BrF3N7O2 — CID 42606397

IUPAC9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCc3cnc[nH]3)nc2n1Cc1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C17H13BrF3N7O2/c18-10-1-2-13(30-17(19,20)21)9(3-10)7-28-14-12(26-16(28)29)6-24-15(27-14)23-5-11-4-22-8-25-11/h1-4,6,8H,5,7H2,(H,22,25)(H,26,29)(H,23,24,27)
InChIKeyQGEDPZQPYFRNKU-UHFFFAOYSA-N
MW484.24 g/mol
LogP3.16
Rot. Bonds6

About 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one

9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one (PubChem CID 42606397) has the molecular formula C17H13BrF3N7O2 and a molecular weight of 484.24 g/mol. Its IUPAC name is 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one
PubChem CID42606397
Molecular FormulaC17H13BrF3N7O2
Molecular Weight484.24 g/mol
Exact Mass483.03
IUPAC Name9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NCc3cnc[nH]3)nc2n1Cc1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C17H13BrF3N7O2/c18-10-1-2-13(30-17(19,20)21)9(3-10)7-28-14-12(26-16(28)29)6-24-15(27-14)23-5-11-4-22-8-25-11/h1-4,6,8H,5,7H2,(H,22,25)(H,26,29)(H,23,24,27)
InChIKeyQGEDPZQPYFRNKU-UHFFFAOYSA-N
XLogP3.16
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.24
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[6-bromo-2-(5-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide
CID 57328545
N-[[2-(5-bromo-2-methoxyphenyl)-1H-imidazol-5-yl]methyl]-N-methyl-1-phenylmethanamine;dihydrochloride
CID 45260712
N-[3-[[6-bromo-2-(4-fluoro-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]propyl]cyclobutanecarboxamide
CID 57328544
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-7H-purin-8-one
CID 129140154
7-Methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one
CID 129140170
2-[2-(Difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
CID 139452496
((S)-1-Benzyl-pyrrolidin-3-ylmethyl)-[2-(5-bromo-2-methoxy-phenyl)-1H-imidazol-4-ylmethyl]-amine
CID 44304644
2-[[(3R)-pyrrolidin-3-yl]methylamino]-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
CID 24764469
2-(pyrrolidin-3-ylmethylamino)-9-[[2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
CID 24821913
2-[[4-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
CID 42605491
(5R)-5-[[[9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one
CID 42605492
2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
CID 42605493

Frequently Asked Questions

What is the IUPAC name of 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one?
The IUPAC name of 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one (CID 42606397) is 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one.
What is the SMILES notation for 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one?
The canonical SMILES for 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one is O=c1[nH]c2cnc(NCc3cnc[nH]3)nc2n1Cc1cc(Br)ccc1OC(F)(F)F.
What is the InChIKey of 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one?
The InChIKey is QGEDPZQPYFRNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N7O2/c18-10-1-2-13(30-17(19,20)21)9(3-10)7-28-14-12(26-16(28)29)6-24-15(27-14)23-5-11-4-22-8-25-11/h1-4,6,8H,5,7H2,(H,22,25)(H,26,29)(H,23,24,27).
What are the key properties of 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one?
9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one has a molecular weight of 484.24 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one is sourced from PubChem (CID 42606397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).