About 4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 59764409) has the molecular formula C30H31ClN6O5S
and a molecular weight of 623.14 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.
Molecular Properties
| Compound Name | 4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide |
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| PubChem CID | 59764409 |
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| Molecular Formula | C30H31ClN6O5S |
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| Molecular Weight | 623.14 g/mol |
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| Exact Mass | 622.18 |
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| IUPAC Name | 4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide |
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| SMILES | CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N4CCOCC4)n3)cc2C)cc1 |
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| InChI | InChI=1S/C30H31ClN6O5S/c1-19-16-25(26(41-3)17-22(19)20-8-10-21(11-9-20)29(38)32-2)35-30-33-18-23(31)28(36-30)34-24-6-4-5-7-27(24)43(39,40)37-12-14-42-15-13-37/h4-11,16-18H,12-15H2,1-3H3,(H,32,38)(H2,33,34,35,36) |
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| InChIKey | ANNFYBGMFYEQAT-UHFFFAOYSA-N |
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| XLogP | 4.98 |
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| TPSA | 134.78 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 | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 623.14 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (CID 59764409) is 4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N4CCOCC4)n3)cc2C)cc1.
What is the InChIKey of 4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The InChIKey is ANNFYBGMFYEQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O5S/c1-19-16-25(26(41-3)17-22(19)20-8-10-21(11-9-20)29(38)32-2)35-30-33-18-23(31)28(36-30)34-24-6-4-5-7-27(24)43(39,40)37-12-14-42-15-13-37/h4-11,16-18H,12-15H2,1-3H3,(H,32,38)(H2,33,34,35,36).
What are the key properties of 4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide has a molecular weight of 623.14 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-(2-morpholin-4-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 59764409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).