About 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-methylpiperazin-1-yl)benzamide
2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 11706798) has the molecular formula C28H35ClN8O3
and a molecular weight of 567.09 g/mol. Its IUPAC name is 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-methylpiperazin-1-yl)benzamide.
Molecular Properties
| Compound Name | 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-methylpiperazin-1-yl)benzamide |
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| PubChem CID | 11706798 |
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| Molecular Formula | C28H35ClN8O3 |
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| Molecular Weight | 567.09 g/mol |
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| Exact Mass | 566.25 |
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| IUPAC Name | 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-methylpiperazin-1-yl)benzamide |
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| SMILES | CNC(=O)c1cc(N2CCN(C)CC2)ccc1Nc1nc(Nc2cc(N3CCOCC3)ccc2OC)ncc1Cl |
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| InChI | InChI=1S/C28H35ClN8O3/c1-30-27(38)21-16-19(36-10-8-35(2)9-11-36)4-6-23(21)32-26-22(29)18-31-28(34-26)33-24-17-20(5-7-25(24)39-3)37-12-14-40-15-13-37/h4-7,16-18H,8-15H2,1-3H3,(H,30,38)(H2,31,32,33,34) |
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| InChIKey | HIIUXPYHIPMBLF-UHFFFAOYSA-N |
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| XLogP | 3.57 |
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| TPSA | 107.12 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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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 | 567.09 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-methylpiperazin-1-yl)benzamide (CID 11706798) is 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-methylpiperazin-1-yl)benzamide is CNC(=O)c1cc(N2CCN(C)CC2)ccc1Nc1nc(Nc2cc(N3CCOCC3)ccc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is HIIUXPYHIPMBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN8O3/c1-30-27(38)21-16-19(36-10-8-35(2)9-11-36)4-6-23(21)32-26-22(29)18-31-28(34-26)33-24-17-20(5-7-25(24)39-3)37-12-14-40-15-13-37/h4-7,16-18H,8-15H2,1-3H3,(H,30,38)(H2,31,32,33,34).
What are the key properties of 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-methylpiperazin-1-yl)benzamide?
2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 567.09 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(2-methoxy-5-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methyl-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 11706798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).