tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate

C15H22BrN5O2 — CID 133452961

IUPACtert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCC(C)[C@@H](Nc1ncnc2c1c(Br)nn2C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrN5O2/c1-8(2)10(14(22)23-15(3,4)5)19-12-9-11(16)20-21(6)13(9)18-7-17-12/h7-8,10H,1-6H3,(H,17,18,19)/t10-/m1/s1
InChIKeyUUDMRGUSYRWNGL-SNVBAGLBSA-N
MW384.28 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate

tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate (PubChem CID 133452961) has the molecular formula C15H22BrN5O2 and a molecular weight of 384.28 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate
PubChem CID133452961
Molecular FormulaC15H22BrN5O2
Molecular Weight384.28 g/mol
Exact Mass383.10
IUPAC Nametert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCC(C)[C@@H](Nc1ncnc2c1c(Br)nn2C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrN5O2/c1-8(2)10(14(22)23-15(3,4)5)19-12-9-11(16)20-21(6)13(9)18-7-17-12/h7-8,10H,1-6H3,(H,17,18,19)/t10-/m1/s1
InChIKeyUUDMRGUSYRWNGL-SNVBAGLBSA-N
XLogP2.90
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate (CID 133452961) is tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate is CC(C)[C@@H](Nc1ncnc2c1c(Br)nn2C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate?
The InChIKey is UUDMRGUSYRWNGL-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H22BrN5O2/c1-8(2)10(14(22)23-15(3,4)5)19-12-9-11(16)20-21(6)13(9)18-7-17-12/h7-8,10H,1-6H3,(H,17,18,19)/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate?
tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate has a molecular weight of 384.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 133452961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).