4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine

C13H15BrN4S — CID 114203372

IUPAC4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine
SMILESCc1nsc2ncnc(N3C4CCC3CC(Br)C4)c12
InChIInChI=1S/C13H15BrN4S/c1-7-11-12(15-6-16-13(11)19-17-7)18-9-2-3-10(18)5-8(14)4-9/h6,8-10H,2-5H2,1H3
InChIKeyNBROKAYPFPXRLX-UHFFFAOYSA-N
MW339.26 g/mol
LogP3.29
Rot. Bonds1

About 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine

4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine (PubChem CID 114203372) has the molecular formula C13H15BrN4S and a molecular weight of 339.26 g/mol. Its IUPAC name is 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine
PubChem CID114203372
Molecular FormulaC13H15BrN4S
Molecular Weight339.26 g/mol
Exact Mass338.02
IUPAC Name4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine
SMILESCc1nsc2ncnc(N3C4CCC3CC(Br)C4)c12
InChIInChI=1S/C13H15BrN4S/c1-7-11-12(15-6-16-13(11)19-17-7)18-9-2-3-10(18)5-8(14)4-9/h6,8-10H,2-5H2,1H3
InChIKeyNBROKAYPFPXRLX-UHFFFAOYSA-N
XLogP3.29
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61235765
1-(3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbaldehyde
CID 114203358
4-[4-(1-bromoethyl)piperidin-1-yl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine
CID 114203388
3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane
CID 80667496
ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133298043
3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 80666629
8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 133298049
4-(4-bromopiperidin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidine
CID 80673981
N'-cyclopropyl-N'-(3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 114203402
3-bromo-8-(6-propan-2-ylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octane
CID 80666855
[8-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]methanol
CID 140661432
N-(2-chloroethyl)-N-cyclobutyl-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-amine
CID 114203385

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine (CID 114203372) is 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine is Cc1nsc2ncnc(N3C4CCC3CC(Br)C4)c12.
What is the InChIKey of 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine?
The InChIKey is NBROKAYPFPXRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4S/c1-7-11-12(15-6-16-13(11)19-17-7)18-9-2-3-10(18)5-8(14)4-9/h6,8-10H,2-5H2,1H3.
What are the key properties of 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine?
4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine has a molecular weight of 339.26 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine is sourced from PubChem (CID 114203372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).