About 3-chloro-5-[2-[4-[[2-[4-(1-piperazin-2-ylazetidin-3-yl)piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
3-chloro-5-[2-[4-[[2-[4-(1-piperazin-2-ylazetidin-3-yl)piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 175725878) has the molecular formula C32H39ClN8O
and a molecular weight of 587.17 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[4-(1-piperazin-2-ylazetidin-3-yl)piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-chloro-5-[2-[4-[[2-[4-(1-piperazin-2-ylazetidin-3-yl)piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile |
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| PubChem CID | 175725878 |
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| Molecular Formula | C32H39ClN8O |
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| Molecular Weight | 587.17 g/mol |
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| Exact Mass | 586.29 |
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| IUPAC Name | 3-chloro-5-[2-[4-[[2-[4-(1-piperazin-2-ylazetidin-3-yl)piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile |
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| SMILES | CC(C)(c1ccc(OCc2ccnc(N3CCN(C4CN(C5CNCCN5)C4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1 |
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| InChI | InChI=1S/C32H39ClN8O/c1-32(2,25-15-23(18-34)16-26(33)17-25)24-3-5-29(6-4-24)42-22-27-7-8-37-31(38-27)40-13-11-39(12-14-40)28-20-41(21-28)30-19-35-9-10-36-30/h3-8,15-17,28,30,35-36H,9-14,19-22H2,1-2H3 |
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| InChIKey | RGKSBVLJUVBTHN-UHFFFAOYSA-N |
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| XLogP | 3.23 |
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| TPSA | 92.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 587.17 |
| LogP ≤ 5 | 3.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 3-chloro-5-[2-[4-[[2-[4-(1-piperazin-2-ylazetidin-3-yl)piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-5-[2-[4-[[2-[4-(1-piperazin-2-ylazetidin-3-yl)piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-[4-[[2-[4-(1-piperazin-2-ylazetidin-3-yl)piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 175725878) is 3-chloro-5-[2-[4-[[2-[4-(1-piperazin-2-ylazetidin-3-yl)piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[4-[[2-[4-(1-piperazin-2-ylazetidin-3-yl)piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-[4-[[2-[4-(1-piperazin-2-ylazetidin-3-yl)piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(N3CCN(C4CN(C5CNCCN5)C4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[2-[4-[[2-[4-(1-piperazin-2-ylazetidin-3-yl)piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is RGKSBVLJUVBTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN8O/c1-32(2,25-15-23(18-34)16-26(33)17-25)24-3-5-29(6-4-24)42-22-27-7-8-37-31(38-27)40-13-11-39(12-14-40)28-20-41(21-28)30-19-35-9-10-36-30/h3-8,15-17,28,30,35-36H,9-14,19-22H2,1-2H3.
What are the key properties of 3-chloro-5-[2-[4-[[2-[4-(1-piperazin-2-ylazetidin-3-yl)piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-5-[2-[4-[[2-[4-(1-piperazin-2-ylazetidin-3-yl)piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 587.17 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[4-[[2-[4-(1-piperazin-2-ylazetidin-3-yl)piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 175725878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).