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

C14H14BrN7O2 — CID 175804961

IUPAC[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
SMILESN#Cc1nc(N2[C@@H]3CC[C@H]2CC(NC(=O)O)C3)nc2n[nH]c(Br)c12
InChIInChI=1S/C14H14BrN7O2/c15-11-10-9(5-16)18-13(19-12(10)21-20-11)22-7-1-2-8(22)4-6(3-7)17-14(23)24/h6-8,17H,1-4H2,(H,23,24)(H,18,19,20,21)/t6?,7-,8+
InChIKeyHUDBQBNLHYJBSW-IEESLHIDSA-N
MW392.22 g/mol
LogP1.75
Rot. Bonds2

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

[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (PubChem CID 175804961) has the molecular formula C14H14BrN7O2 and a molecular weight of 392.22 g/mol. Its IUPAC name is [(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
PubChem CID175804961
Molecular FormulaC14H14BrN7O2
Molecular Weight392.22 g/mol
Exact Mass391.04
IUPAC Name[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
SMILESN#Cc1nc(N2[C@@H]3CC[C@H]2CC(NC(=O)O)C3)nc2n[nH]c(Br)c12
InChIInChI=1S/C14H14BrN7O2/c15-11-10-9(5-16)18-13(19-12(10)21-20-11)22-7-1-2-8(22)4-6(3-7)17-14(23)24/h6-8,17H,1-4H2,(H,23,24)(H,18,19,20,21)/t6?,7-,8+
InChIKeyHUDBQBNLHYJBSW-IEESLHIDSA-N
XLogP1.75
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The IUPAC name of [(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (CID 175804961) is [(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.
What is the SMILES notation for [(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The canonical SMILES for [(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is N#Cc1nc(N2[C@@H]3CC[C@H]2CC(NC(=O)O)C3)nc2n[nH]c(Br)c12.
What is the InChIKey of [(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The InChIKey is HUDBQBNLHYJBSW-IEESLHIDSA-N. The full InChI is InChI=1S/C14H14BrN7O2/c15-11-10-9(5-16)18-13(19-12(10)21-20-11)22-7-1-2-8(22)4-6(3-7)17-14(23)24/h6-8,17H,1-4H2,(H,23,24)(H,18,19,20,21)/t6?,7-,8+.
What are the key properties of [(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
[(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid has a molecular weight of 392.22 g/mol, XLogP of 1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is sourced from PubChem (CID 175804961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).