3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine

C11H13BrN4O2 — CID 558926

IUPAC3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine
SMILESCOc1ncnc2c(Br)nn(C3CCCCO3)c12
InChIInChI=1S/C11H13BrN4O2/c1-17-11-9-8(13-6-14-11)10(12)15-16(9)7-4-2-3-5-18-7/h6-7H,2-5H2,1H3
InChIKeyWBZFYPOBFDBAMZ-UHFFFAOYSA-N
MW313.16 g/mol
LogP2.30
Rot. Bonds2

About 3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine

3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine (PubChem CID 558926) has the molecular formula C11H13BrN4O2 and a molecular weight of 313.16 g/mol. Its IUPAC name is 3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine
PubChem CID558926
Molecular FormulaC11H13BrN4O2
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine
SMILESCOc1ncnc2c(Br)nn(C3CCCCO3)c12
InChIInChI=1S/C11H13BrN4O2/c1-17-11-9-8(13-6-14-11)10(12)15-16(9)7-4-2-3-5-18-7/h6-7H,2-5H2,1H3
InChIKeyWBZFYPOBFDBAMZ-UHFFFAOYSA-N
XLogP2.30
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine?
The IUPAC name of 3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine (CID 558926) is 3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine is COc1ncnc2c(Br)nn(C3CCCCO3)c12.
What is the InChIKey of 3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine?
The InChIKey is WBZFYPOBFDBAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2/c1-17-11-9-8(13-6-14-11)10(12)15-16(9)7-4-2-3-5-18-7/h6-7H,2-5H2,1H3.
What are the key properties of 3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine?
3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine has a molecular weight of 313.16 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-methoxy-1-(oxan-2-yl)pyrazolo[4,5-d]pyrimidine is sourced from PubChem (CID 558926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).