9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one

C18H15BrF3N7O2 — CID 42606164

IUPAC9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one
SMILESCc1[nH]cnc1CNc1ncc2[nH]c(=O)n(Cc3cc(Br)ccc3OC(F)(F)F)c2n1
InChIInChI=1S/C18H15BrF3N7O2/c1-9-12(26-8-25-9)5-23-16-24-6-13-15(28-16)29(17(30)27-13)7-10-4-11(19)2-3-14(10)31-18(20,21)22/h2-4,6,8H,5,7H2,1H3,(H,25,26)(H,27,30)(H,23,24,28)
InChIKeyCLSFWZKMJCPQSC-UHFFFAOYSA-N
MW498.26 g/mol
LogP3.47
Rot. Bonds6

About 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one

9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one (PubChem CID 42606164) has the molecular formula C18H15BrF3N7O2 and a molecular weight of 498.26 g/mol. Its IUPAC name is 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one
PubChem CID42606164
Molecular FormulaC18H15BrF3N7O2
Molecular Weight498.26 g/mol
Exact Mass497.04
IUPAC Name9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one
SMILESCc1[nH]cnc1CNc1ncc2[nH]c(=O)n(Cc3cc(Br)ccc3OC(F)(F)F)c2n1
InChIInChI=1S/C18H15BrF3N7O2/c1-9-12(26-8-25-9)5-23-16-24-6-13-15(28-16)29(17(30)27-13)7-10-4-11(19)2-3-14(10)31-18(20,21)22/h2-4,6,8H,5,7H2,1H3,(H,25,26)(H,27,30)(H,23,24,28)
InChIKeyCLSFWZKMJCPQSC-UHFFFAOYSA-N
XLogP3.47
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.26
LogP ≤ 53.47
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-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one?
The IUPAC name of 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one (CID 42606164) is 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one.
What is the SMILES notation for 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one?
The canonical SMILES for 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one is Cc1[nH]cnc1CNc1ncc2[nH]c(=O)n(Cc3cc(Br)ccc3OC(F)(F)F)c2n1.
What is the InChIKey of 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one?
The InChIKey is CLSFWZKMJCPQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N7O2/c1-9-12(26-8-25-9)5-23-16-24-6-13-15(28-16)29(17(30)27-13)7-10-4-11(19)2-3-14(10)31-18(20,21)22/h2-4,6,8H,5,7H2,1H3,(H,25,26)(H,27,30)(H,23,24,28).
What are the key properties of 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one?
9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one has a molecular weight of 498.26 g/mol, XLogP of 3.47, 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-[(5-methyl-1H-imidazol-4-yl)methylamino]-7H-purin-8-one is sourced from PubChem (CID 42606164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).