2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline

C27H24FN7 — CID 22031166

IUPAC2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline
SMILESNc1ccccc1N1CCN(c2ncnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C27H24FN7/c28-20-8-5-18(6-9-20)26-22(16-32-33-26)19-7-10-24-21(15-19)27(31-17-30-24)35-13-11-34(12-14-35)25-4-2-1-3-23(25)29/h1-10,15-17H,11-14,29H2,(H,32,33)
InChIKeyIPUZIRWDIJVNBU-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.73
Rot. Bonds4

About 2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline

2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline (PubChem CID 22031166) has the molecular formula C27H24FN7 and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline
PubChem CID22031166
Molecular FormulaC27H24FN7
Molecular Weight465.54 g/mol
Exact Mass465.21
IUPAC Name2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline
SMILESNc1ccccc1N1CCN(c2ncnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C27H24FN7/c28-20-8-5-18(6-9-20)26-22(16-32-33-26)19-7-10-24-21(15-19)27(31-17-30-24)35-13-11-34(12-14-35)25-4-2-1-3-23(25)29/h1-10,15-17H,11-14,29H2,(H,32,33)
InChIKeyIPUZIRWDIJVNBU-UHFFFAOYSA-N
XLogP4.73
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline?
The IUPAC name of 2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline (CID 22031166) is 2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline.
What is the SMILES notation for 2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline?
The canonical SMILES for 2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline is Nc1ccccc1N1CCN(c2ncnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cc23)CC1.
What is the InChIKey of 2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline?
The InChIKey is IPUZIRWDIJVNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7/c28-20-8-5-18(6-9-20)26-22(16-32-33-26)19-7-10-24-21(15-19)27(31-17-30-24)35-13-11-34(12-14-35)25-4-2-1-3-23(25)29/h1-10,15-17H,11-14,29H2,(H,32,33).
What are the key properties of 2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline?
2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline has a molecular weight of 465.54 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]aniline is sourced from PubChem (CID 22031166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).