6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline

C26H23FN6O2S2 — CID 22031484

IUPAC6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cc34)s2)CC1
InChIInChI=1S/C26H23FN6O2S2/c1-32-10-12-33(13-11-32)37(34,35)24-9-8-23(36-24)26-20-14-18(4-7-22(20)28-16-29-26)21-15-30-31-25(21)17-2-5-19(27)6-3-17/h2-9,14-16H,10-13H2,1H3,(H,30,31)
InChIKeyHKGYLZBQKTWDBZ-UHFFFAOYSA-N
MW534.64 g/mol
LogP4.49
Rot. Bonds5

About 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline

6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline (PubChem CID 22031484) has the molecular formula C26H23FN6O2S2 and a molecular weight of 534.64 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline
PubChem CID22031484
Molecular FormulaC26H23FN6O2S2
Molecular Weight534.64 g/mol
Exact Mass534.13
IUPAC Name6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cc34)s2)CC1
InChIInChI=1S/C26H23FN6O2S2/c1-32-10-12-33(13-11-32)37(34,35)24-9-8-23(36-24)26-20-14-18(4-7-22(20)28-16-29-26)21-15-30-31-25(21)17-2-5-19(27)6-3-17/h2-9,14-16H,10-13H2,1H3,(H,30,31)
InChIKeyHKGYLZBQKTWDBZ-UHFFFAOYSA-N
XLogP4.49
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1H-indazol-4-yl)-6-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 71610589
US9624228, Example 295
CID 136997167
2-(((5-(4-aminoquinazolin-6-yl)thiophen-2-yl)methyl)amino)-N-(3,4-difluorobenzyl)pyridine-3-sulfonamide
CID 67086136
6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
CID 10165072
2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole
CID 10181211
6-[5-(4-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-4-(5-methylsulfonylthiophen-2-yl)quinazoline
CID 10299764
4-[4-(2-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
CID 22031003
5-[6-[3-(4-Fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]thiophene-2-sulfonic acid
CID 22031019
4-(5-Cyclopropylsulfonylthiophen-2-yl)-6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]quinazoline
CID 22031083
4-[4-(2-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline
CID 22031093
6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline
CID 22031116
4-[4-(3-methylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;2,2,2-trifluoroacetic acid
CID 22031136

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline?
The IUPAC name of 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline (CID 22031484) is 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline?
The canonical SMILES for 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline is CN1CCN(S(=O)(=O)c2ccc(-c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cc34)s2)CC1.
What is the InChIKey of 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline?
The InChIKey is HKGYLZBQKTWDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2S2/c1-32-10-12-33(13-11-32)37(34,35)24-9-8-23(36-24)26-20-14-18(4-7-22(20)28-16-29-26)21-15-30-31-25(21)17-2-5-19(27)6-3-17/h2-9,14-16H,10-13H2,1H3,(H,30,31).
What are the key properties of 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline?
6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline has a molecular weight of 534.64 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-4-[5-(4-methylpiperazin-1-yl)sulfonylthiophen-2-yl]quinazoline is sourced from PubChem (CID 22031484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).