4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

C22H21FN6O — CID 72547759

IUPAC4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCOc1ccc(F)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C22H21FN6O/c1-30-20-8-7-16(23)13-19(20)27-9-11-28(12-10-27)21-18-14-26-29(22(18)25-15-24-21)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3
InChIKeyJPBASMDABOPXNH-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.29
Rot. Bonds4

About 4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 72547759) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID72547759
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCOc1ccc(F)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C22H21FN6O/c1-30-20-8-7-16(23)13-19(20)27-9-11-28(12-10-27)21-18-14-26-29(22(18)25-15-24-21)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3
InChIKeyJPBASMDABOPXNH-UHFFFAOYSA-N
XLogP3.29
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 72547759) is 4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is COc1ccc(F)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.
What is the InChIKey of 4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is JPBASMDABOPXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-30-20-8-7-16(23)13-19(20)27-9-11-28(12-10-27)21-18-14-26-29(22(18)25-15-24-21)17-5-3-2-4-6-17/h2-8,13-15H,9-12H2,1H3.
What are the key properties of 4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 404.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 72547759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).