5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine

C22H27FN6O — CID 59144805

IUPAC5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine
SMILESCOc1ccc(-c2cnn(CCCCN3CCN(c4ncc(F)cn4)CC3)c2)cc1
InChIInChI=1S/C22H27FN6O/c1-30-21-6-4-18(5-7-21)19-14-26-29(17-19)9-3-2-8-27-10-12-28(13-11-27)22-24-15-20(23)16-25-22/h4-7,14-17H,2-3,8-13H2,1H3
InChIKeyOUJGQXLEVYQYMC-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.09
Rot. Bonds8

About 5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine

5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine (PubChem CID 59144805) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine
PubChem CID59144805
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine
SMILESCOc1ccc(-c2cnn(CCCCN3CCN(c4ncc(F)cn4)CC3)c2)cc1
InChIInChI=1S/C22H27FN6O/c1-30-21-6-4-18(5-7-21)19-14-26-29(17-19)9-3-2-8-27-10-12-28(13-11-27)22-24-15-20(23)16-25-22/h4-7,14-17H,2-3,8-13H2,1H3
InChIKeyOUJGQXLEVYQYMC-UHFFFAOYSA-N
XLogP3.09
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine (CID 59144805) is 5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine is COc1ccc(-c2cnn(CCCCN3CCN(c4ncc(F)cn4)CC3)c2)cc1.
What is the InChIKey of 5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine?
The InChIKey is OUJGQXLEVYQYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-30-21-6-4-18(5-7-21)19-14-26-29(17-19)9-3-2-8-27-10-12-28(13-11-27)22-24-15-20(23)16-25-22/h4-7,14-17H,2-3,8-13H2,1H3.
What are the key properties of 5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine?
5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine has a molecular weight of 410.50 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]butyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 59144805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).