2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one

C20H17BrF3N7O2 — CID 42605716

IUPAC2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one
SMILESNc1cc(CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4COC(F)(F)F)c3n2)ccn1
InChIInChI=1S/C20H17BrF3N7O2/c21-14-2-1-12(10-33-20(22,23)24)13(6-14)9-31-17-15(29-19(31)32)8-28-18(30-17)27-7-11-3-4-26-16(25)5-11/h1-6,8H,7,9-10H2,(H2,25,26)(H,29,32)(H,27,28,30)
InChIKeyJBERDWMTWVXATD-UHFFFAOYSA-N
MW524.30 g/mol
LogP3.56
Rot. Bonds7

About 2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one

2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 42605716) has the molecular formula C20H17BrF3N7O2 and a molecular weight of 524.30 g/mol. Its IUPAC name is 2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID42605716
Molecular FormulaC20H17BrF3N7O2
Molecular Weight524.30 g/mol
Exact Mass523.06
IUPAC Name2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one
SMILESNc1cc(CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4COC(F)(F)F)c3n2)ccn1
InChIInChI=1S/C20H17BrF3N7O2/c21-14-2-1-12(10-33-20(22,23)24)13(6-14)9-31-17-15(29-19(31)32)8-28-18(30-17)27-7-11-3-4-26-16(25)5-11/h1-6,8H,7,9-10H2,(H2,25,26)(H,29,32)(H,27,28,30)
InChIKeyJBERDWMTWVXATD-UHFFFAOYSA-N
XLogP3.56
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.30
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one (CID 42605716) is 2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one is Nc1cc(CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4COC(F)(F)F)c3n2)ccn1.
What is the InChIKey of 2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is JBERDWMTWVXATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N7O2/c21-14-2-1-12(10-33-20(22,23)24)13(6-14)9-31-17-15(29-19(31)32)8-28-18(30-17)27-7-11-3-4-26-16(25)5-11/h1-6,8H,7,9-10H2,(H2,25,26)(H,29,32)(H,27,28,30).
What are the key properties of 2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one?
2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 524.30 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-pyridinyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 42605716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).