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

C19H24BrN7O2 — CID 166070607

IUPACtert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CC2CCC(C1)N2c1nc(C#N)c2c(Br)[nH]nc2n1
InChIInChI=1S/C19H24BrN7O2/c1-18(2,3)29-17(28)24-19(4)7-10-5-6-11(8-19)27(10)16-22-12(9-21)13-14(20)25-26-15(13)23-16/h10-11H,5-8H2,1-4H3,(H,24,28)(H,22,23,25,26)
InChIKeyUXQOUCQHBHRFCM-UHFFFAOYSA-N
MW462.35 g/mol
LogP3.40
Rot. Bonds2

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

tert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 166070607) has the molecular formula C19H24BrN7O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is tert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID166070607
Molecular FormulaC19H24BrN7O2
Molecular Weight462.35 g/mol
Exact Mass461.12
IUPAC Nametert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CC2CCC(C1)N2c1nc(C#N)c2c(Br)[nH]nc2n1
InChIInChI=1S/C19H24BrN7O2/c1-18(2,3)29-17(28)24-19(4)7-10-5-6-11(8-19)27(10)16-22-12(9-21)13-14(20)25-26-15(13)23-16/h10-11H,5-8H2,1-4H3,(H,24,28)(H,22,23,25,26)
InChIKeyUXQOUCQHBHRFCM-UHFFFAOYSA-N
XLogP3.40
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-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-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 166070607) is tert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CC2CCC(C1)N2c1nc(C#N)c2c(Br)[nH]nc2n1.
What is the InChIKey of tert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is UXQOUCQHBHRFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN7O2/c1-18(2,3)29-17(28)24-19(4)7-10-5-6-11(8-19)27(10)16-22-12(9-21)13-14(20)25-26-15(13)23-16/h10-11H,5-8H2,1-4H3,(H,24,28)(H,22,23,25,26).
What are the key properties of tert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 462.35 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-(3-bromo-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 166070607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).