2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one

C18H18BrN5O2 — CID 167497580

IUPAC2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(Br)cc(C)c1-n1cc2c(=O)[nH]c(N3C[C@H]4C[C@@H]3CO4)nc2n1
InChIInChI=1S/C18H18BrN5O2/c1-9-3-11(19)4-10(2)15(9)24-7-14-16(22-24)20-18(21-17(14)25)23-6-13-5-12(23)8-26-13/h3-4,7,12-13H,5-6,8H2,1-2H3,(H,20,21,22,25)/t12-,13-/m1/s1
InChIKeyBITQQORKKNWNJF-CHWSQXEVSA-N
MW416.28 g/mol
LogP2.47
Rot. Bonds2

About 2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one

2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 167497580) has the molecular formula C18H18BrN5O2 and a molecular weight of 416.28 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID167497580
Molecular FormulaC18H18BrN5O2
Molecular Weight416.28 g/mol
Exact Mass415.06
IUPAC Name2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCc1cc(Br)cc(C)c1-n1cc2c(=O)[nH]c(N3C[C@H]4C[C@@H]3CO4)nc2n1
InChIInChI=1S/C18H18BrN5O2/c1-9-3-11(19)4-10(2)15(9)24-7-14-16(22-24)20-18(21-17(14)25)23-6-13-5-12(23)8-26-13/h3-4,7,12-13H,5-6,8H2,1-2H3,(H,20,21,22,25)/t12-,13-/m1/s1
InChIKeyBITQQORKKNWNJF-CHWSQXEVSA-N
XLogP2.47
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one (CID 167497580) is 2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one is Cc1cc(Br)cc(C)c1-n1cc2c(=O)[nH]c(N3C[C@H]4C[C@@H]3CO4)nc2n1.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is BITQQORKKNWNJF-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H18BrN5O2/c1-9-3-11(19)4-10(2)15(9)24-7-14-16(22-24)20-18(21-17(14)25)23-6-13-5-12(23)8-26-13/h3-4,7,12-13H,5-6,8H2,1-2H3,(H,20,21,22,25)/t12-,13-/m1/s1.
What are the key properties of 2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one?
2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 416.28 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dimethylphenyl)-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 167497580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).