About N-[4-[2-[[2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide
N-[4-[2-[[2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide (PubChem CID 162353536) has the molecular formula C27H36N8O2S
and a molecular weight of 536.71 g/mol. Its IUPAC name is N-[4-[2-[[2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[4-[2-[[2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide |
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| PubChem CID | 162353536 |
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| Molecular Formula | C27H36N8O2S |
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| Molecular Weight | 536.71 g/mol |
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| Exact Mass | 536.27 |
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| IUPAC Name | N-[4-[2-[[2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide |
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| SMILES | CS(=O)(=O)Nc1ccc(CCNc2nc(N3CC(N4CCN(C5CNC5)CC4)C3)nc3ccccc23)cc1 |
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| InChI | InChI=1S/C27H36N8O2S/c1-38(36,37)32-21-8-6-20(7-9-21)10-11-29-26-24-4-2-3-5-25(24)30-27(31-26)35-18-23(19-35)34-14-12-33(13-15-34)22-16-28-17-22/h2-9,22-23,28,32H,10-19H2,1H3,(H,29,30,31) |
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| InChIKey | CBCCZEIDZSQMEU-UHFFFAOYSA-N |
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| XLogP | 1.43 |
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| TPSA | 105.73 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.71 |
| LogP ≤ 5 | 1.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[2-[[2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[[2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide (CID 162353536) is N-[4-[2-[[2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[[2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[[2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CCNc2nc(N3CC(N4CCN(C5CNC5)CC4)C3)nc3ccccc23)cc1.
What is the InChIKey of N-[4-[2-[[2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
The InChIKey is CBCCZEIDZSQMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2S/c1-38(36,37)32-21-8-6-20(7-9-21)10-11-29-26-24-4-2-3-5-25(24)30-27(31-26)35-18-23(19-35)34-14-12-33(13-15-34)22-16-28-17-22/h2-9,22-23,28,32H,10-19H2,1H3,(H,29,30,31).
What are the key properties of N-[4-[2-[[2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[[2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 536.71 g/mol, XLogP of 1.43, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 162353536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).