3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one

C20H28BrN5O2 — CID 146323917

IUPAC3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H]1C[C@H]2CC[C@@H]1CN(c1nc3c(c(Br)nn3C3CCCCO3)c(=O)n1C)C2
InChIInChI=1S/C20H28BrN5O2/c1-12-9-13-6-7-14(12)11-25(10-13)20-22-18-16(19(27)24(20)2)17(21)23-26(18)15-5-3-4-8-28-15/h12-15H,3-11H2,1-2H3/t12-,13-,14-,15?/m1/s1
InChIKeyPFUZZJGFAFMYMG-CBNXCZCTSA-N
MW450.38 g/mol
LogP3.46
Rot. Bonds2

About 3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one

3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 146323917) has the molecular formula C20H28BrN5O2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID146323917
Molecular FormulaC20H28BrN5O2
Molecular Weight450.38 g/mol
Exact Mass449.14
IUPAC Name3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H]1C[C@H]2CC[C@@H]1CN(c1nc3c(c(Br)nn3C3CCCCO3)c(=O)n1C)C2
InChIInChI=1S/C20H28BrN5O2/c1-12-9-13-6-7-14(12)11-25(10-13)20-22-18-16(19(27)24(20)2)17(21)23-26(18)15-5-3-4-8-28-15/h12-15H,3-11H2,1-2H3/t12-,13-,14-,15?/m1/s1
InChIKeyPFUZZJGFAFMYMG-CBNXCZCTSA-N
XLogP3.46
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one (CID 146323917) is 3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one is C[C@@H]1C[C@H]2CC[C@@H]1CN(c1nc3c(c(Br)nn3C3CCCCO3)c(=O)n1C)C2.
What is the InChIKey of 3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PFUZZJGFAFMYMG-CBNXCZCTSA-N. The full InChI is InChI=1S/C20H28BrN5O2/c1-12-9-13-6-7-14(12)11-25(10-13)20-22-18-16(19(27)24(20)2)17(21)23-26(18)15-5-3-4-8-28-15/h12-15H,3-11H2,1-2H3/t12-,13-,14-,15?/m1/s1.
What are the key properties of 3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 450.38 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-6-[(1R,5S,6R)-6-methyl-3-azabicyclo[3.2.2]nonan-3-yl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 146323917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).