tert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C18H22BrN7O2 — CID 166660925

IUPACtert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C[C@H]2CC[C@@H](C1)N2c1nc(C#N)c2c(Br)[nH]nc2n1
InChIInChI=1S/C18H22BrN7O2/c1-18(2,3)28-17(27)21-9-6-10-4-5-11(7-9)26(10)16-22-12(8-20)13-14(19)24-25-15(13)23-16/h9-11H,4-7H2,1-3H3,(H,21,27)(H,22,23,24,25)/t9?,10-,11+
InChIKeyRVTKUZMHYMHEIR-FGWVZKOKSA-N
MW448.33 g/mol
LogP3.01
Rot. Bonds2

About tert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 166660925) has the molecular formula C18H22BrN7O2 and a molecular weight of 448.33 g/mol. Its IUPAC name is tert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID166660925
Molecular FormulaC18H22BrN7O2
Molecular Weight448.33 g/mol
Exact Mass447.10
IUPAC Nametert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C[C@H]2CC[C@@H](C1)N2c1nc(C#N)c2c(Br)[nH]nc2n1
InChIInChI=1S/C18H22BrN7O2/c1-18(2,3)28-17(27)21-9-6-10-4-5-11(7-9)26(10)16-22-12(8-20)13-14(19)24-25-15(13)23-16/h9-11H,4-7H2,1-3H3,(H,21,27)(H,22,23,24,25)/t9?,10-,11+
InChIKeyRVTKUZMHYMHEIR-FGWVZKOKSA-N
XLogP3.01
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 166660925) is tert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC(C)(C)OC(=O)NC1C[C@H]2CC[C@@H](C1)N2c1nc(C#N)c2c(Br)[nH]nc2n1.
What is the InChIKey of tert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is RVTKUZMHYMHEIR-FGWVZKOKSA-N. The full InChI is InChI=1S/C18H22BrN7O2/c1-18(2,3)28-17(27)21-9-6-10-4-5-11(7-9)26(10)16-22-12(8-20)13-14(19)24-25-15(13)23-16/h9-11H,4-7H2,1-3H3,(H,21,27)(H,22,23,24,25)/t9?,10-,11+.
What are the key properties of tert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 448.33 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 166660925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).