3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one

C20H28BrN5O2 — CID 167694401

IUPAC3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C20H28BrN5O2/c1-3-6-12-11-13-8-9-14(12)25(13)20-22-18-16(19(27)24(20)2)17(21)23-26(18)15-7-4-5-10-28-15/h12-15H,3-11H2,1-2H3/t12-,13+,14-,15?/m1/s1
InChIKeyQEDQNMYHJXYQFQ-PEUVFPKISA-N
MW450.38 g/mol
LogP3.75
Rot. Bonds4

About 3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one

3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 167694401) has the molecular formula C20H28BrN5O2 and a molecular weight of 450.38 g/mol. Its IUPAC name is 3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID167694401
Molecular FormulaC20H28BrN5O2
Molecular Weight450.38 g/mol
Exact Mass449.14
IUPAC Name3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C20H28BrN5O2/c1-3-6-12-11-13-8-9-14(12)25(13)20-22-18-16(19(27)24(20)2)17(21)23-26(18)15-7-4-5-10-28-15/h12-15H,3-11H2,1-2H3/t12-,13+,14-,15?/m1/s1
InChIKeyQEDQNMYHJXYQFQ-PEUVFPKISA-N
XLogP3.75
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 53.75
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-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one (CID 167694401) is 3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one is CCC[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C.
What is the InChIKey of 3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QEDQNMYHJXYQFQ-PEUVFPKISA-N. The full InChI is InChI=1S/C20H28BrN5O2/c1-3-6-12-11-13-8-9-14(12)25(13)20-22-18-16(19(27)24(20)2)17(21)23-26(18)15-7-4-5-10-28-15/h12-15H,3-11H2,1-2H3/t12-,13+,14-,15?/m1/s1.
What are the key properties of 3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one?
3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 450.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-1-(oxan-2-yl)-6-[(1R,2R,4S)-2-propyl-7-azabicyclo[2.2.1]heptan-7-yl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 167694401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).