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4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol

C27H23FN6O — CID 22031302

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cc34)CC2)cc1
InChIInChI=1S/C27H23FN6O/c28-20-4-1-18(2-5-20)26-24(16-31-32-26)19-3-10-25-23(15-19)27(30-17-29-25)34-13-11-33(12-14-34)21-6-8-22(35)9-7-21/h1-10,15-17,35H,11-14H2,(H,31,32)
InChIKeyPQWICAOFPJGNHZ-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.86
Rot. Bonds4

About 4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol

4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol (PubChem CID 22031302) has the molecular formula C27H23FN6O and a molecular weight of 466.52 g/mol. Its IUPAC name is 4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol
PubChem CID22031302
Molecular FormulaC27H23FN6O
Molecular Weight466.52 g/mol
Exact Mass466.19
IUPAC Name4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cc34)CC2)cc1
InChIInChI=1S/C27H23FN6O/c28-20-4-1-18(2-5-20)26-24(16-31-32-26)19-3-10-25-23(15-19)27(30-17-29-25)34-13-11-33(12-14-34)21-6-8-22(35)9-7-21/h1-10,15-17,35H,11-14H2,(H,31,32)
InChIKeyPQWICAOFPJGNHZ-UHFFFAOYSA-N
XLogP4.86
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol (CID 22031302) is 4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol is Oc1ccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cc34)CC2)cc1.
What is the InChIKey of 4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol?
The InChIKey is PQWICAOFPJGNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O/c28-20-4-1-18(2-5-20)26-24(16-31-32-26)19-3-10-25-23(15-19)27(30-17-29-25)34-13-11-33(12-14-34)21-6-8-22(35)9-7-21/h1-10,15-17,35H,11-14H2,(H,31,32).
What are the key properties of 4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol?
4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol has a molecular weight of 466.52 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 22031302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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