6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline

C26H22F2N6O2S2 — CID 22031116

IUPAC6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline
SMILESCS(=O)(=O)c1ccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5F)cc34)CC2)s1
InChIInChI=1S/C26H22F2N6O2S2/c1-38(35,36)24-7-6-23(37-24)33-8-10-34(11-9-33)26-19-12-16(2-5-22(19)29-15-30-26)20-14-31-32-25(20)18-4-3-17(27)13-21(18)28/h2-7,12-15H,8-11H2,1H3,(H,31,32)
InChIKeyNAGVIXPVSHGMIA-UHFFFAOYSA-N
MW552.63 g/mol
LogP4.76
Rot. Bonds5

About 6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline

6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline (PubChem CID 22031116) has the molecular formula C26H22F2N6O2S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is 6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline.

Molecular Properties

Compound Name6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline
PubChem CID22031116
Molecular FormulaC26H22F2N6O2S2
Molecular Weight552.63 g/mol
Exact Mass552.12
IUPAC Name6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline
SMILESCS(=O)(=O)c1ccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5F)cc34)CC2)s1
InChIInChI=1S/C26H22F2N6O2S2/c1-38(35,36)24-7-6-23(37-24)33-8-10-34(11-9-33)26-19-12-16(2-5-22(19)29-15-30-26)20-14-31-32-25(20)18-4-3-17(27)13-21(18)28/h2-7,12-15H,8-11H2,1H3,(H,31,32)
InChIKeyNAGVIXPVSHGMIA-UHFFFAOYSA-N
XLogP4.76
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline?
The IUPAC name of 6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline (CID 22031116) is 6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline.
What is the SMILES notation for 6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline?
The canonical SMILES for 6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline is CS(=O)(=O)c1ccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5F)cc34)CC2)s1.
What is the InChIKey of 6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline?
The InChIKey is NAGVIXPVSHGMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O2S2/c1-38(35,36)24-7-6-23(37-24)33-8-10-34(11-9-33)26-19-12-16(2-5-22(19)29-15-30-26)20-14-31-32-25(20)18-4-3-17(27)13-21(18)28/h2-7,12-15H,8-11H2,1H3,(H,31,32).
What are the key properties of 6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline?
6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline has a molecular weight of 552.63 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-[4-(5-methylsulfonylthiophen-2-yl)piperazin-1-yl]quinazoline is sourced from PubChem (CID 22031116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).