About N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 123847495) has the molecular formula C30H29ClN8O2
and a molecular weight of 569.07 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide.
Molecular Properties
| Compound Name | N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide |
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| PubChem CID | 123847495 |
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| Molecular Formula | C30H29ClN8O2 |
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| Molecular Weight | 569.07 g/mol |
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| Exact Mass | 568.21 |
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| IUPAC Name | N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide |
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| SMILES | C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccnc(N5CCN(C)CC5)c4)n3)c2)cc1 |
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| InChI | InChI=1S/C30H29ClN8O2/c1-3-27(40)34-22-9-7-20(8-10-22)29(41)35-23-5-4-6-24(18-23)36-30-33-19-25(31)28(37-30)21-11-12-32-26(17-21)39-15-13-38(2)14-16-39/h3-12,17-19H,1,13-16H2,2H3,(H,34,40)(H,35,41)(H,33,36,37) |
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| InChIKey | WAXFETFFIWFJFJ-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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| TPSA | 115.38 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.07 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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 N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide (CID 123847495) is N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccnc(N5CCN(C)CC5)c4)n3)c2)cc1.
What is the InChIKey of N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The InChIKey is WAXFETFFIWFJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN8O2/c1-3-27(40)34-22-9-7-20(8-10-22)29(41)35-23-5-4-6-24(18-23)36-30-33-19-25(31)28(37-30)21-11-12-32-26(17-21)39-15-13-38(2)14-16-39/h3-12,17-19H,1,13-16H2,2H3,(H,34,40)(H,35,41)(H,33,36,37).
What are the key properties of N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide?
N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 569.07 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 123847495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).