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

C19H26BrN5O2 — CID 167556356

IUPAC3-bromo-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C19H26BrN5O2/c1-3-11-10-12-7-8-13(11)24(12)19-21-17-15(18(26)23(19)2)16(20)22-25(17)14-6-4-5-9-27-14/h11-14H,3-10H2,1-2H3/t11-,12+,13-,14?/m1/s1
InChIKeyFQCYNQGKNBKHCO-RBKKPWLPSA-N
MW436.35 g/mol
LogP3.36
Rot. Bonds3

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

3-bromo-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 167556356) has the molecular formula C19H26BrN5O2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 3-bromo-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID167556356
Molecular FormulaC19H26BrN5O2
Molecular Weight436.35 g/mol
Exact Mass435.13
IUPAC Name3-bromo-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C19H26BrN5O2/c1-3-11-10-12-7-8-13(11)24(12)19-21-17-15(18(26)23(19)2)16(20)22-25(17)14-6-4-5-9-27-14/h11-14H,3-10H2,1-2H3/t11-,12+,13-,14?/m1/s1
InChIKeyFQCYNQGKNBKHCO-RBKKPWLPSA-N
XLogP3.36
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-bromo-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one (CID 167556356) is 3-bromo-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-bromo-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one is CC[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C.
What is the InChIKey of 3-bromo-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FQCYNQGKNBKHCO-RBKKPWLPSA-N. The full InChI is InChI=1S/C19H26BrN5O2/c1-3-11-10-12-7-8-13(11)24(12)19-21-17-15(18(26)23(19)2)16(20)22-25(17)14-6-4-5-9-27-14/h11-14H,3-10H2,1-2H3/t11-,12+,13-,14?/m1/s1.
What are the key properties of 3-bromo-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
3-bromo-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 436.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[(1R,2R,4S)-2-ethyl-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 167556356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).