2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one

C21H18BrF3N6O2 — CID 42605493

IUPAC2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
SMILESNCc1cccc(CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4OC(F)(F)F)c3n2)c1
InChIInChI=1S/C21H18BrF3N6O2/c22-15-4-5-17(33-21(23,24)25)14(7-15)11-31-18-16(29-20(31)32)10-28-19(30-18)27-9-13-3-1-2-12(6-13)8-26/h1-7,10H,8-9,11,26H2,(H,29,32)(H,27,28,30)
InChIKeySZDLZSUJVVUVNA-UHFFFAOYSA-N
MW523.31 g/mol
LogP3.90
Rot. Bonds7

About 2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one

2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one (PubChem CID 42605493) has the molecular formula C21H18BrF3N6O2 and a molecular weight of 523.31 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
PubChem CID42605493
Molecular FormulaC21H18BrF3N6O2
Molecular Weight523.31 g/mol
Exact Mass522.06
IUPAC Name2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
SMILESNCc1cccc(CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4OC(F)(F)F)c3n2)c1
InChIInChI=1S/C21H18BrF3N6O2/c22-15-4-5-17(33-21(23,24)25)14(7-15)11-31-18-16(29-20(31)32)10-28-19(30-18)27-9-13-3-1-2-12(6-13)8-26/h1-7,10H,8-9,11,26H2,(H,29,32)(H,27,28,30)
InChIKeySZDLZSUJVVUVNA-UHFFFAOYSA-N
XLogP3.90
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.31
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one (CID 42605493) is 2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one is NCc1cccc(CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4OC(F)(F)F)c3n2)c1.
What is the InChIKey of 2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
The InChIKey is SZDLZSUJVVUVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N6O2/c22-15-4-5-17(33-21(23,24)25)14(7-15)11-31-18-16(29-20(31)32)10-28-19(30-18)27-9-13-3-1-2-12(6-13)8-26/h1-7,10H,8-9,11,26H2,(H,29,32)(H,27,28,30).
What are the key properties of 2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one?
2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one has a molecular weight of 523.31 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)phenyl]methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 42605493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).