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

C20H16BrF3N6O2 — CID 42606279

IUPAC2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
SMILESNc1ccc(CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4OC(F)(F)F)c3n2)cc1
InChIInChI=1S/C20H16BrF3N6O2/c21-13-3-6-16(32-20(22,23)24)12(7-13)10-30-17-15(28-19(30)31)9-27-18(29-17)26-8-11-1-4-14(25)5-2-11/h1-7,9H,8,10,25H2,(H,28,31)(H,26,27,29)
InChIKeyLHAGKZLDWJAVQA-UHFFFAOYSA-N
MW509.29 g/mol
LogP4.02
Rot. Bonds6

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

2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one (PubChem CID 42606279) has the molecular formula C20H16BrF3N6O2 and a molecular weight of 509.29 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
PubChem CID42606279
Molecular FormulaC20H16BrF3N6O2
Molecular Weight509.29 g/mol
Exact Mass508.05
IUPAC Name2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
SMILESNc1ccc(CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4OC(F)(F)F)c3n2)cc1
InChIInChI=1S/C20H16BrF3N6O2/c21-13-3-6-16(32-20(22,23)24)12(7-13)10-30-17-15(28-19(30)31)9-27-18(29-17)26-8-11-1-4-14(25)5-2-11/h1-7,9H,8,10,25H2,(H,28,31)(H,26,27,29)
InChIKeyLHAGKZLDWJAVQA-UHFFFAOYSA-N
XLogP4.02
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.29
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one
CID 71011244
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
2-(4-aminobutylamino)-9-[[2-(2,2,2-trifluoroethyl)phenyl]methyl]-7H-purin-8-one
CID 70952052
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-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one
CID 59705205
4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 103193003
3-[[5-methyl-2-(trifluoromethoxy)phenyl]methyl]-5-[[(3R)-pyrrolidin-3-yl]methylamino]-1H-imidazo[4,5-b]pyridin-2-one
CID 70951994
N-benzyl-4-bromo-2-(trifluoromethoxy)aniline
CID 103192753
9-[(3-chlorophenyl)methyl]-2-(piperidin-4-ylmethylamino)-7H-purin-8-one
CID 59705191

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one (CID 42606279) is 2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one is Nc1ccc(CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4OC(F)(F)F)c3n2)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
The InChIKey is LHAGKZLDWJAVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N6O2/c21-13-3-6-16(32-20(22,23)24)12(7-13)10-30-17-15(28-19(30)31)9-27-18(29-17)26-8-11-1-4-14(25)5-2-11/h1-7,9H,8,10,25H2,(H,28,31)(H,26,27,29).
What are the key properties of 2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one has a molecular weight of 509.29 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 42606279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).