tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate

C16H23BrN6O2 — CID 133499530

IUPACtert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2c(Br)nn3C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23BrN6O2/c1-10-8-22(6-7-23(10)15(24)25-16(2,3)4)14-11-12(17)20-21(5)13(11)18-9-19-14/h9-10H,6-8H2,1-5H3/t10-/m1/s1
InChIKeyXEYREECJDJHCSD-SNVBAGLBSA-N
MW411.30 g/mol
LogP2.57
Rot. Bonds1

About tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 133499530) has the molecular formula C16H23BrN6O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
PubChem CID133499530
Molecular FormulaC16H23BrN6O2
Molecular Weight411.30 g/mol
Exact Mass410.11
IUPAC Nametert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2c(Br)nn3C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23BrN6O2/c1-10-8-22(6-7-23(10)15(24)25-16(2,3)4)14-11-12(17)20-21(5)13(11)18-9-19-14/h9-10H,6-8H2,1-5H3/t10-/m1/s1
InChIKeyXEYREECJDJHCSD-SNVBAGLBSA-N
XLogP2.57
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-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 4-[7-(3-cyanophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580866
tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125703
tert-butyl 4-(5-bromo-2,7-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 171392999
tert-butyl 4-[5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175580382
tert-butyl 2-methyl-4-(2-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 89484186
tert-butyl (2S)-2-methyl-4-(2-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 134500707
tert-butyl (2R)-4-[7-(benzenesulfonyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 144586444
tert-butyl 4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 66569758
tert-butyl (2S)-4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86331449
tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125796
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
tert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125768

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate (CID 133499530) is tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2c(Br)nn3C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is XEYREECJDJHCSD-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H23BrN6O2/c1-10-8-22(6-7-23(10)15(24)25-16(2,3)4)14-11-12(17)20-21(5)13(11)18-9-19-14/h9-10H,6-8H2,1-5H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 411.30 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 133499530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).