9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one

C18H15BrF3N7O2 — CID 42606400

IUPAC9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one
SMILESC[C@H](c1cc(Br)ccc1OC(F)(F)F)n1c(=O)[nH]c2cnc(NCc3cnc[nH]3)nc21
InChIInChI=1S/C18H15BrF3N7O2/c1-9(12-4-10(19)2-3-14(12)31-18(20,21)22)29-15-13(27-17(29)30)7-25-16(28-15)24-6-11-5-23-8-26-11/h2-5,7-9H,6H2,1H3,(H,23,26)(H,27,30)(H,24,25,28)/t9-/m1/s1
InChIKeySCNNQYVXCLGCBF-SECBINFHSA-N
MW498.26 g/mol
LogP3.73
Rot. Bonds6

About 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one

9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one (PubChem CID 42606400) has the molecular formula C18H15BrF3N7O2 and a molecular weight of 498.26 g/mol. Its IUPAC name is 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one
PubChem CID42606400
Molecular FormulaC18H15BrF3N7O2
Molecular Weight498.26 g/mol
Exact Mass497.04
IUPAC Name9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one
SMILESC[C@H](c1cc(Br)ccc1OC(F)(F)F)n1c(=O)[nH]c2cnc(NCc3cnc[nH]3)nc21
InChIInChI=1S/C18H15BrF3N7O2/c1-9(12-4-10(19)2-3-14(12)31-18(20,21)22)29-15-13(27-17(29)30)7-25-16(28-15)24-6-11-5-23-8-26-11/h2-5,7-9H,6H2,1H3,(H,23,26)(H,27,30)(H,24,25,28)/t9-/m1/s1
InChIKeySCNNQYVXCLGCBF-SECBINFHSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-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 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one?
The IUPAC name of 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one (CID 42606400) is 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one.
What is the SMILES notation for 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one?
The canonical SMILES for 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one is C[C@H](c1cc(Br)ccc1OC(F)(F)F)n1c(=O)[nH]c2cnc(NCc3cnc[nH]3)nc21.
What is the InChIKey of 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one?
The InChIKey is SCNNQYVXCLGCBF-SECBINFHSA-N. The full InChI is InChI=1S/C18H15BrF3N7O2/c1-9(12-4-10(19)2-3-14(12)31-18(20,21)22)29-15-13(27-17(29)30)7-25-16(28-15)24-6-11-5-23-8-26-11/h2-5,7-9H,6H2,1H3,(H,23,26)(H,27,30)(H,24,25,28)/t9-/m1/s1.
What are the key properties of 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one?
9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one has a molecular weight of 498.26 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]-2-(1H-imidazol-5-ylmethylamino)-7H-purin-8-one is sourced from PubChem (CID 42606400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).