About 4-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide
4-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 67101662) has the molecular formula C28H29N9O2S
and a molecular weight of 555.67 g/mol. Its IUPAC name is 4-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide |
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| PubChem CID | 67101662 |
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| Molecular Formula | C28H29N9O2S |
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| Molecular Weight | 555.67 g/mol |
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| Exact Mass | 555.22 |
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| IUPAC Name | 4-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide |
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| SMILES | CN1CCN(c2ccc(-c3c(-c4cnn(C)c4)ccc4cnc(Nc5ccc(S(N)(=O)=O)cc5)nc34)cn2)CC1 |
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| InChI | InChI=1S/C28H29N9O2S/c1-35-11-13-37(14-12-35)25-10-4-19(15-30-25)26-24(21-17-32-36(2)18-21)9-3-20-16-31-28(34-27(20)26)33-22-5-7-23(8-6-22)40(29,38)39/h3-10,15-18H,11-14H2,1-2H3,(H2,29,38,39)(H,31,33,34) |
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| InChIKey | CYTUHZKMPIZJIU-UHFFFAOYSA-N |
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| XLogP | 3.24 |
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| TPSA | 135.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.67 |
| LogP ≤ 5 | 3.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide (CID 67101662) is 4-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide is CN1CCN(c2ccc(-c3c(-c4cnn(C)c4)ccc4cnc(Nc5ccc(S(N)(=O)=O)cc5)nc34)cn2)CC1.
What is the InChIKey of 4-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is CYTUHZKMPIZJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O2S/c1-35-11-13-37(14-12-35)25-10-4-19(15-30-25)26-24(21-17-32-36(2)18-21)9-3-20-16-31-28(34-27(20)26)33-22-5-7-23(8-6-22)40(29,38)39/h3-10,15-18H,11-14H2,1-2H3,(H2,29,38,39)(H,31,33,34).
What are the key properties of 4-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide?
4-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 555.67 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67101662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).