tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

C16H20BrN5O2 — CID 167436672

IUPACtert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccn3ncc(Br)c3n2)C2CC21
InChIInChI=1S/C16H20BrN5O2/c1-16(2,3)24-15(23)21-7-6-20(11-8-12(11)21)13-4-5-22-14(19-13)10(17)9-18-22/h4-5,9,11-12H,6-8H2,1-3H3
InChIKeyVQJGTAWQNUXTNW-UHFFFAOYSA-N
MW394.27 g/mol
LogP2.69
Rot. Bonds1

About tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 167436672) has the molecular formula C16H20BrN5O2 and a molecular weight of 394.27 g/mol. Its IUPAC name is tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID167436672
Molecular FormulaC16H20BrN5O2
Molecular Weight394.27 g/mol
Exact Mass393.08
IUPAC Nametert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccn3ncc(Br)c3n2)C2CC21
InChIInChI=1S/C16H20BrN5O2/c1-16(2,3)24-15(23)21-7-6-20(11-8-12(11)21)13-4-5-22-14(19-13)10(17)9-18-22/h4-5,9,11-12H,6-8H2,1-3H3
InChIKeyVQJGTAWQNUXTNW-UHFFFAOYSA-N
XLogP2.69
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-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 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 171506236
tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 86697430
tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carboxylate
CID 118975176
tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 171506199
tert-butyl 5-[4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 171506559
5-[(3R,5R)-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 172587039
4-[(2R)-1-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-2-yl]-2-methyl-1,3-thiazole
CID 167992321
tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 90296373
tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate
CID 90448134
3-bromo-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;tert-butyl 2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5-isocyanoindole-1-carboxylate;[5-isocyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 163806318
tert-butyl 5-(3-bromopyrazol-1-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 163463463
tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate
CID 59662280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (CID 167436672) is tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccn3ncc(Br)c3n2)C2CC21.
What is the InChIKey of tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is VQJGTAWQNUXTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O2/c1-16(2,3)24-15(23)21-7-6-20(11-8-12(11)21)13-4-5-22-14(19-13)10(17)9-18-22/h4-5,9,11-12H,6-8H2,1-3H3.
What are the key properties of tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 394.27 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 167436672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).