About 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide (PubChem CID 127049149) has the molecular formula C30H39ClN8O2
and a molecular weight of 579.15 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide.
Molecular Properties
| Compound Name | 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide |
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| PubChem CID | 127049149 |
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| Molecular Formula | C30H39ClN8O2 |
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| Molecular Weight | 579.15 g/mol |
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| Exact Mass | 578.29 |
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| IUPAC Name | 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide |
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| SMILES | COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)N(C)C)n1 |
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| InChI | InChI=1S/C30H39ClN8O2/c1-36(2)29(40)23-7-5-6-8-25(23)33-28-24(31)20-32-30(35-28)34-26-10-9-22(19-27(26)41-4)38-13-11-21(12-14-38)39-17-15-37(3)16-18-39/h5-10,19-21H,11-18H2,1-4H3,(H2,32,33,34,35) |
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| InChIKey | IHRFTDHYCNWNFR-UHFFFAOYSA-N |
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| XLogP | 4.54 |
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| TPSA | 89.10 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 579.15 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide (CID 127049149) is 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)N(C)C)n1.
What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is IHRFTDHYCNWNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN8O2/c1-36(2)29(40)23-7-5-6-8-25(23)33-28-24(31)20-32-30(35-28)34-26-10-9-22(19-27(26)41-4)38-13-11-21(12-14-38)39-17-15-37(3)16-18-39/h5-10,19-21H,11-18H2,1-4H3,(H2,32,33,34,35).
What are the key properties of 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide?
2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 579.15 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 127049149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).