tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate

C17H17BrN4O3 — CID 146348938

IUPACtert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CBr)nc2c(Oc3ccccc3)ncnc21
InChIInChI=1S/C17H17BrN4O3/c1-17(2,3)25-16(23)22-12(9-18)21-13-14(22)19-10-20-15(13)24-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyBMPFAUASRMCSSI-UHFFFAOYSA-N
MW405.25 g/mol
LogP4.30
Rot. Bonds3

About tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate

tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate (PubChem CID 146348938) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate
PubChem CID146348938
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Nametert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CBr)nc2c(Oc3ccccc3)ncnc21
InChIInChI=1S/C17H17BrN4O3/c1-17(2,3)25-16(23)22-12(9-18)21-13-14(22)19-10-20-15(13)24-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyBMPFAUASRMCSSI-UHFFFAOYSA-N
XLogP4.30
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-(8-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)acetate
CID 155587149
tert-butyl 3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150333
tert-butyl N-[(5-bromo-1-methyl-4-phenoxybenzimidazol-2-yl)methyl]carbamate
CID 118103543
tert-butyl 2,10,12-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene-10-carboxylate
CID 122202526
tert-butyl 2-(1-aminopropyl)indole-1-carboxylate
CID 102547967
tert-butyl 2,5-bis[dimethyl(phenyl)silyl]pyrrole-1-carboxylate
CID 44552230
tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 90150186
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
tert-butyl 4-[4-[(5-chloro-6-phenoxy-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166538623
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylpyrrole-1-carboxylate
CID 11531177
phenyl 4-[4-(trifluoromethylamino)phenoxy]pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 170214342
tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate
CID 22181895

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate?
The IUPAC name of tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate (CID 146348938) is tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate.
What is the SMILES notation for tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate?
The canonical SMILES for tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate is CC(C)(C)OC(=O)n1c(CBr)nc2c(Oc3ccccc3)ncnc21.
What is the InChIKey of tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate?
The InChIKey is BMPFAUASRMCSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c1-17(2,3)25-16(23)22-12(9-18)21-13-14(22)19-10-20-15(13)24-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3.
What are the key properties of tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate?
tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate has a molecular weight of 405.25 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate is sourced from PubChem (CID 146348938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).