About N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 155415516) has the molecular formula C33H36N8O2
and a molecular weight of 576.71 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide |
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| PubChem CID | 155415516 |
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| Molecular Formula | C33H36N8O2 |
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| Molecular Weight | 576.71 g/mol |
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| Exact Mass | 576.30 |
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| IUPAC Name | N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide |
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| SMILES | C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1ccccc1CC |
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| InChI | InChI=1S/C33H36N8O2/c1-4-23-10-6-7-11-27(23)38-32(43)26-22-34-33(35-24-14-16-25(17-15-24)41-20-18-40(3)19-21-41)39-31(26)37-29-13-9-8-12-28(29)36-30(42)5-2/h5-17,22H,2,4,18-21H2,1,3H3,(H,36,42)(H,38,43)(H2,34,35,37,39) |
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| InChIKey | KDPMIEIICMYCEQ-UHFFFAOYSA-N |
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| XLogP | 5.65 |
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| TPSA | 114.52 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.71 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 155415516) is N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1ccccc1CC.
What is the InChIKey of N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is KDPMIEIICMYCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O2/c1-4-23-10-6-7-11-27(23)38-32(43)26-22-34-33(35-24-14-16-25(17-15-24)41-20-18-40(3)19-21-41)39-31(26)37-29-13-9-8-12-28(29)36-30(42)5-2/h5-17,22H,2,4,18-21H2,1,3H3,(H,36,42)(H,38,43)(H2,34,35,37,39).
What are the key properties of N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 576.71 g/mol, XLogP of 5.65, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155415516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).