4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine

C12H7Cl2FN4O — CID 169121461

IUPAC4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine
SMILES[2H]C([2H])([2H])Oc1cc(F)ccc1-n1ncc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C12H7Cl2FN4O/c1-20-9-4-6(15)2-3-8(9)19-11-7(5-16-19)10(13)17-12(14)18-11/h2-5H,1H3/i1D3
InChIKeyZMIDDUNUAFAJEQ-FIBGUPNXSA-N
MW316.14 g/mol
LogP3.27
Rot. Bonds3

About 4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine

4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 169121461) has the molecular formula C12H7Cl2FN4O and a molecular weight of 316.14 g/mol. Its IUPAC name is 4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine
PubChem CID169121461
Molecular FormulaC12H7Cl2FN4O
Molecular Weight316.14 g/mol
Exact Mass315.02
IUPAC Name4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine
SMILES[2H]C([2H])([2H])Oc1cc(F)ccc1-n1ncc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C12H7Cl2FN4O/c1-20-9-4-6(15)2-3-8(9)19-11-7(5-16-19)10(13)17-12(14)18-11/h2-5H,1H3/i1D3
InChIKeyZMIDDUNUAFAJEQ-FIBGUPNXSA-N
XLogP3.27
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine (CID 169121461) is 4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine is [2H]C([2H])([2H])Oc1cc(F)ccc1-n1ncc2c(Cl)nc(Cl)nc21.
What is the InChIKey of 4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is ZMIDDUNUAFAJEQ-FIBGUPNXSA-N. The full InChI is InChI=1S/C12H7Cl2FN4O/c1-20-9-4-6(15)2-3-8(9)19-11-7(5-16-19)10(13)17-12(14)18-11/h2-5H,1H3/i1D3.
What are the key properties of 4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine?
4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 316.14 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-1-[4-fluoro-2-(trideuteriomethoxy)phenyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 169121461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).