tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

C15H21BrN6O2 — CID 71222871

IUPACtert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(Br)c3c(N)ncnc32)C1
InChIInChI=1S/C15H21BrN6O2/c1-15(2,3)24-14(23)21-6-4-5-9(7-21)22-13-10(11(16)20-22)12(17)18-8-19-13/h8-9H,4-7H2,1-3H3,(H2,17,18,19)
InChIKeyVHATZAIZPHOHET-UHFFFAOYSA-N
MW397.28 g/mol
LogP2.74
Rot. Bonds1

About tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate

tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate (PubChem CID 71222871) has the molecular formula C15H21BrN6O2 and a molecular weight of 397.28 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
PubChem CID71222871
Molecular FormulaC15H21BrN6O2
Molecular Weight397.28 g/mol
Exact Mass396.09
IUPAC Nametert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(Br)c3c(N)ncnc32)C1
InChIInChI=1S/C15H21BrN6O2/c1-15(2,3)24-14(23)21-6-4-5-9(7-21)22-13-10(11(16)20-22)12(17)18-8-19-13/h8-9H,4-7H2,1-3H3,(H2,17,18,19)
InChIKeyVHATZAIZPHOHET-UHFFFAOYSA-N
XLogP2.74
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
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tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 58506806
tert-butyl (3R)-3-[4-amino-3-[4-[[(3,5-dimethylbenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate (CID 71222871) is tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(n2nc(Br)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate?
The InChIKey is VHATZAIZPHOHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN6O2/c1-15(2,3)24-14(23)21-6-4-5-9(7-21)22-13-10(11(16)20-22)12(17)18-8-19-13/h8-9H,4-7H2,1-3H3,(H2,17,18,19).
What are the key properties of tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate?
tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate has a molecular weight of 397.28 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 71222871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).