About 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 57340688) has the molecular formula C29H29N7O2
and a molecular weight of 507.60 g/mol. Its IUPAC name is 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide |
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| PubChem CID | 57340688 |
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| Molecular Formula | C29H29N7O2 |
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| Molecular Weight | 507.60 g/mol |
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| Exact Mass | 507.24 |
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| IUPAC Name | 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide |
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| SMILES | Cc1ccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)cc1NC(=O)/C=C/CN(C)C |
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| InChI | InChI=1S/C29H29N7O2/c1-20-8-9-21(18-26(20)34-27(37)7-5-17-36(2)3)28(38)32-23-10-12-24(13-11-23)33-29-31-16-14-25(35-29)22-6-4-15-30-19-22/h4-16,18-19H,17H2,1-3H3,(H,32,38)(H,34,37)(H,31,33,35)/b7-5+ |
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| InChIKey | FFOGTAVNRXSARL-FNORWQNLSA-N |
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| XLogP | 4.90 |
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| TPSA | 112.14 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.60 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 57340688) is 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is FFOGTAVNRXSARL-FNORWQNLSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-20-8-9-21(18-26(20)34-27(37)7-5-17-36(2)3)28(38)32-23-10-12-24(13-11-23)33-29-31-16-14-25(35-29)22-6-4-15-30-19-22/h4-16,18-19H,17H2,1-3H3,(H,32,38)(H,34,37)(H,31,33,35)/b7-5+.
What are the key properties of 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 507.60 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 57340688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).