1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

C22H21FN6O — CID 72549875

IUPAC1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(F)c2)CC1
InChIInChI=1S/C22H21FN6O/c1-30-20-8-3-2-7-19(20)27-9-11-28(12-10-27)21-18-14-26-29(22(18)25-15-24-21)17-6-4-5-16(23)13-17/h2-8,13-15H,9-12H2,1H3
InChIKeyOBLZUEWTOIEOKI-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.29
Rot. Bonds4

About 1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 72549875) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID72549875
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCOc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(F)c2)CC1
InChIInChI=1S/C22H21FN6O/c1-30-20-8-3-2-7-19(20)27-9-11-28(12-10-27)21-18-14-26-29(22(18)25-15-24-21)17-6-4-5-16(23)13-17/h2-8,13-15H,9-12H2,1H3
InChIKeyOBLZUEWTOIEOKI-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 1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (CID 72549875) is 1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(F)c2)CC1.
What is the InChIKey of 1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is OBLZUEWTOIEOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-30-20-8-3-2-7-19(20)27-9-11-28(12-10-27)21-18-14-26-29(22(18)25-15-24-21)17-6-4-5-16(23)13-17/h2-8,13-15H,9-12H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[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 1-(3-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 72549875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).