About 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile
4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile (PubChem CID 71602647) has the molecular formula C29H28Cl2N6
and a molecular weight of 531.49 g/mol. Its IUPAC name is 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile |
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| PubChem CID | 71602647 |
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| Molecular Formula | C29H28Cl2N6 |
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| Molecular Weight | 531.49 g/mol |
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| Exact Mass | 530.18 |
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| IUPAC Name | 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile |
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| SMILES | Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccc(C#N)cc2)c2ccccc2)c1Cl |
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| InChI | InChI=1S/C29H28Cl2N6/c1-20-27(31)29(37-28(36-20)25-15-14-24(30)18-34-25)35-19-26(23-8-3-2-4-9-23)33-16-6-5-7-21-10-12-22(17-32)13-11-21/h2-4,8-15,18,26,33H,5-7,16,19H2,1H3,(H,35,36,37)/t26-/m0/s1 |
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| InChIKey | PZULZLKLPURNST-SANMLTNESA-N |
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| XLogP | 6.79 |
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| TPSA | 86.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.49 |
| LogP ≤ 5 | 6.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile?
The IUPAC name of 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile (CID 71602647) is 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile.
What is the SMILES notation for 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile?
The canonical SMILES for 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile is Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccc(C#N)cc2)c2ccccc2)c1Cl.
What is the InChIKey of 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile?
The InChIKey is PZULZLKLPURNST-SANMLTNESA-N. The full InChI is InChI=1S/C29H28Cl2N6/c1-20-27(31)29(37-28(36-20)25-15-14-24(30)18-34-25)35-19-26(23-8-3-2-4-9-23)33-16-6-5-7-21-10-12-22(17-32)13-11-21/h2-4,8-15,18,26,33H,5-7,16,19H2,1H3,(H,35,36,37)/t26-/m0/s1.
What are the key properties of 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile?
4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile has a molecular weight of 531.49 g/mol, XLogP of 6.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]benzonitrile is sourced from PubChem (CID 71602647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).