About 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-[4-(3-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline
6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-[4-(3-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline (PubChem CID 68812292) has the molecular formula C41H37FN6O2S
and a molecular weight of 696.85 g/mol. Its IUPAC name is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-[4-(3-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline.
Molecular Properties
| Compound Name | 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-[4-(3-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline |
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| PubChem CID | 68812292 |
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| Molecular Formula | C41H37FN6O2S |
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| Molecular Weight | 696.85 g/mol |
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| Exact Mass | 696.27 |
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| IUPAC Name | 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-[4-(3-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline |
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| SMILES | CS(=O)(=O)c1cc(F)cc(N2CCN(c3ncnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)C6C=CC=CC6)c5)cc34)CC2)c1 |
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| InChI | InChI=1S/C41H37FN6O2S/c1-51(49,50)37-25-35(42)24-36(26-37)46-19-21-47(22-20-46)40-38-23-30(17-18-39(38)43-29-44-40)31-27-45-48(28-31)41(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-15,17-18,23-29,34H,16,19-22H2,1H3 |
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| InChIKey | REYGOXNCOHSWQN-UHFFFAOYSA-N |
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| XLogP | 7.29 |
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| TPSA | 84.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 696.85 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-[4-(3-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline?
The IUPAC name of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-[4-(3-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline (CID 68812292) is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-[4-(3-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline.
What is the SMILES notation for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-[4-(3-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline?
The canonical SMILES for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-[4-(3-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline is CS(=O)(=O)c1cc(F)cc(N2CCN(c3ncnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)C6C=CC=CC6)c5)cc34)CC2)c1.
What is the InChIKey of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-[4-(3-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline?
The InChIKey is REYGOXNCOHSWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37FN6O2S/c1-51(49,50)37-25-35(42)24-36(26-37)46-19-21-47(22-20-46)40-38-23-30(17-18-39(38)43-29-44-40)31-27-45-48(28-31)41(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-15,17-18,23-29,34H,16,19-22H2,1H3.
What are the key properties of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-[4-(3-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline?
6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-[4-(3-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline has a molecular weight of 696.85 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-[4-(3-fluoro-5-methylsulfonylphenyl)piperazin-1-yl]quinazoline is sourced from PubChem (CID 68812292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).