About N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide
N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide (PubChem CID 166063988) has the molecular formula C27H29ClN6O2S
and a molecular weight of 537.09 g/mol. Its IUPAC name is N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide.
Molecular Properties
| Compound Name | N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide |
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| PubChem CID | 166063988 |
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| Molecular Formula | C27H29ClN6O2S |
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| Molecular Weight | 537.09 g/mol |
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| Exact Mass | 536.18 |
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| IUPAC Name | N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide |
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| SMILES | COc1cc(N2CCN(C)CC2)c(NC(=O)CCCl)cc1Nc1nccc(-c2csc3ccccc23)n1 |
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| InChI | InChI=1S/C27H29ClN6O2S/c1-33-11-13-34(14-12-33)23-16-24(36-2)22(15-21(23)30-26(35)7-9-28)32-27-29-10-8-20(31-27)19-17-37-25-6-4-3-5-18(19)25/h3-6,8,10,15-17H,7,9,11-14H2,1-2H3,(H,30,35)(H,29,31,32) |
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| InChIKey | PWAZOQFDYBGWDH-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 82.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.09 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide?
The IUPAC name of N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide (CID 166063988) is N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide.
What is the SMILES notation for N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide?
The canonical SMILES for N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide is COc1cc(N2CCN(C)CC2)c(NC(=O)CCCl)cc1Nc1nccc(-c2csc3ccccc23)n1.
What is the InChIKey of N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide?
The InChIKey is PWAZOQFDYBGWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O2S/c1-33-11-13-34(14-12-33)23-16-24(36-2)22(15-21(23)30-26(35)7-9-28)32-27-29-10-8-20(31-27)19-17-37-25-6-4-3-5-18(19)25/h3-6,8,10,15-17H,7,9,11-14H2,1-2H3,(H,30,35)(H,29,31,32).
What are the key properties of N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide?
N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide has a molecular weight of 537.09 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-3-chloropropanamide is sourced from PubChem (CID 166063988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).