5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine

C23H21FN4O2 — CID 134326793

IUPAC5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(C4CCOCC4)cc3)c2n1
InChIInChI=1S/C23H21FN4O2/c1-29-19-4-2-3-17(24)20(19)23-25-13-18-22(26-23)21(28-27-18)16-7-5-14(6-8-16)15-9-11-30-12-10-15/h2-8,13,15H,9-12H2,1H3,(H,27,28)
InChIKeyHJGIDBGFHGRNOJ-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.73
Rot. Bonds4

About 5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine

5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine (PubChem CID 134326793) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine.

Molecular Properties

Compound Name5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine
PubChem CID134326793
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(C4CCOCC4)cc3)c2n1
InChIInChI=1S/C23H21FN4O2/c1-29-19-4-2-3-17(24)20(19)23-25-13-18-22(26-23)21(28-27-18)16-7-5-14(6-8-16)15-9-11-30-12-10-15/h2-8,13,15H,9-12H2,1H3,(H,27,28)
InChIKeyHJGIDBGFHGRNOJ-UHFFFAOYSA-N
XLogP4.73
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine?
The IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine (CID 134326793) is 5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine.
What is the SMILES notation for 5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine?
The canonical SMILES for 5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine is COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(C4CCOCC4)cc3)c2n1.
What is the InChIKey of 5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine?
The InChIKey is HJGIDBGFHGRNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-29-19-4-2-3-17(24)20(19)23-25-13-18-22(26-23)21(28-27-18)16-7-5-14(6-8-16)15-9-11-30-12-10-15/h2-8,13,15H,9-12H2,1H3,(H,27,28).
What are the key properties of 5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine?
5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine has a molecular weight of 404.45 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methoxyphenyl)-3-[4-(oxan-4-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidine is sourced from PubChem (CID 134326793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).