3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine

C11H12BrClN4O2 — CID 154934514

IUPAC3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine
SMILESCOc1nc(Cl)nc2c1c(Br)nn2C1CCCCO1
InChIInChI=1S/C11H12BrClN4O2/c1-18-10-7-8(12)16-17(6-4-2-3-5-19-6)9(7)14-11(13)15-10/h6H,2-5H2,1H3
InChIKeyLGEOHCYRSLXSAT-UHFFFAOYSA-N
MW347.60 g/mol
LogP2.95
Rot. Bonds2

About 3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine

3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine (PubChem CID 154934514) has the molecular formula C11H12BrClN4O2 and a molecular weight of 347.60 g/mol. Its IUPAC name is 3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine
PubChem CID154934514
Molecular FormulaC11H12BrClN4O2
Molecular Weight347.60 g/mol
Exact Mass345.98
IUPAC Name3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine
SMILESCOc1nc(Cl)nc2c1c(Br)nn2C1CCCCO1
InChIInChI=1S/C11H12BrClN4O2/c1-18-10-7-8(12)16-17(6-4-2-3-5-19-6)9(7)14-11(13)15-10/h6H,2-5H2,1H3
InChIKeyLGEOHCYRSLXSAT-UHFFFAOYSA-N
XLogP2.95
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.60
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine (CID 154934514) is 3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine is COc1nc(Cl)nc2c1c(Br)nn2C1CCCCO1.
What is the InChIKey of 3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is LGEOHCYRSLXSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN4O2/c1-18-10-7-8(12)16-17(6-4-2-3-5-19-6)9(7)14-11(13)15-10/h6H,2-5H2,1H3.
What are the key properties of 3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine?
3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 347.60 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 154934514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).