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

C15H13BrF3N5O2 — CID 71011244

IUPAC9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one
SMILESCCNc1ncc2[nH]c(=O)n(Cc3cc(Br)ccc3OC(F)(F)F)c2n1
InChIInChI=1S/C15H13BrF3N5O2/c1-2-20-13-21-6-10-12(23-13)24(14(25)22-10)7-8-5-9(16)3-4-11(8)26-15(17,18)19/h3-6H,2,7H2,1H3,(H,22,25)(H,20,21,23)
InChIKeyHHESILBLZQTWRA-UHFFFAOYSA-N
MW432.20 g/mol
LogP3.26
Rot. Bonds5

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

9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one (PubChem CID 71011244) has the molecular formula C15H13BrF3N5O2 and a molecular weight of 432.20 g/mol. Its IUPAC name is 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one
PubChem CID71011244
Molecular FormulaC15H13BrF3N5O2
Molecular Weight432.20 g/mol
Exact Mass431.02
IUPAC Name9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one
SMILESCCNc1ncc2[nH]c(=O)n(Cc3cc(Br)ccc3OC(F)(F)F)c2n1
InChIInChI=1S/C15H13BrF3N5O2/c1-2-20-13-21-6-10-12(23-13)24(14(25)22-10)7-8-5-9(16)3-4-11(8)26-15(17,18)19/h3-6H,2,7H2,1H3,(H,22,25)(H,20,21,23)
InChIKeyHHESILBLZQTWRA-UHFFFAOYSA-N
XLogP3.26
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.20
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
CID 42606279
2-[[(Z)-2-amino-3-(ethenylamino)prop-2-enyl]amino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
CID 89130556
9-[[5-(propan-2-ylamino)-2-(trifluoromethoxy)phenyl]methyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 70952013
(5S)-5-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]-1,3-oxazolidin-2-one
CID 42605718
9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-[[(3R)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
CID 70952096
2-(4-aminobutylamino)-9-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 70951964
2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one
CID 70952052
2-[[(2S)-2-ethylpentyl]amino]-9-[[3-(3-fluorophenyl)-2-methylphenyl]methyl]-7H-purin-8-one
CID 143804015
9-[(2-fluorophenyl)methyl]-2-(pyrrolidin-3-ylmethylamino)-7H-purin-8-one
CID 59705266
4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene
CID 72699152
4-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbenzenesulfonamide
CID 3771585
9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one
CID 59705191

Frequently Asked Questions

What is the IUPAC name of 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one?
The IUPAC name of 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one (CID 71011244) is 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one.
What is the SMILES notation for 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one?
The canonical SMILES for 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one is CCNc1ncc2[nH]c(=O)n(Cc3cc(Br)ccc3OC(F)(F)F)c2n1.
What is the InChIKey of 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one?
The InChIKey is HHESILBLZQTWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N5O2/c1-2-20-13-21-6-10-12(23-13)24(14(25)22-10)7-8-5-9(16)3-4-11(8)26-15(17,18)19/h3-6H,2,7H2,1H3,(H,22,25)(H,20,21,23).
What are the key properties of 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one?
9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one has a molecular weight of 432.20 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one is sourced from PubChem (CID 71011244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).