3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one

C19H25BrFN5O2 — CID 167587899

IUPAC3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C19H25BrFN5O2/c1-10-9-11-6-7-12(15(10)21)25(11)19-22-17-14(18(27)24(19)2)16(20)23-26(17)13-5-3-4-8-28-13/h10-13,15H,3-9H2,1-2H3/t10-,11+,12-,13?,15+/m0/s1
InChIKeyWOMATKPSAQHUJQ-RMWMVRETSA-N
MW454.34 g/mol
LogP3.31
Rot. Bonds2

About 3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one

3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 167587899) has the molecular formula C19H25BrFN5O2 and a molecular weight of 454.34 g/mol. Its IUPAC name is 3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID167587899
Molecular FormulaC19H25BrFN5O2
Molecular Weight454.34 g/mol
Exact Mass453.12
IUPAC Name3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C
InChIInChI=1S/C19H25BrFN5O2/c1-10-9-11-6-7-12(15(10)21)25(11)19-22-17-14(18(27)24(19)2)16(20)23-26(17)13-5-3-4-8-28-13/h10-13,15H,3-9H2,1-2H3/t10-,11+,12-,13?,15+/m0/s1
InChIKeyWOMATKPSAQHUJQ-RMWMVRETSA-N
XLogP3.31
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one (CID 167587899) is 3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one is C[C@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2c1nc2c(c(Br)nn2C2CCCCO2)c(=O)n1C.
What is the InChIKey of 3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WOMATKPSAQHUJQ-RMWMVRETSA-N. The full InChI is InChI=1S/C19H25BrFN5O2/c1-10-9-11-6-7-12(15(10)21)25(11)19-22-17-14(18(27)24(19)2)16(20)23-26(17)13-5-3-4-8-28-13/h10-13,15H,3-9H2,1-2H3/t10-,11+,12-,13?,15+/m0/s1.
What are the key properties of 3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one?
3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 454.34 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[(1S,2R,3S,5R)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 167587899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).