About methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-1H-pyrrol-2-yl]phenyl]carbamoyl]benzoate
methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-1H-pyrrol-2-yl]phenyl]carbamoyl]benzoate (PubChem CID 91242087) has the molecular formula C35H35N7O3
and a molecular weight of 601.71 g/mol. Its IUPAC name is methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-1H-pyrrol-2-yl]phenyl]carbamoyl]benzoate.
Molecular Properties
| Compound Name | methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-1H-pyrrol-2-yl]phenyl]carbamoyl]benzoate |
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| PubChem CID | 91242087 |
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| Molecular Formula | C35H35N7O3 |
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| Molecular Weight | 601.71 g/mol |
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| Exact Mass | 601.28 |
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| IUPAC Name | methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-1H-pyrrol-2-yl]phenyl]carbamoyl]benzoate |
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| SMILES | COC(=O)c1cc(C(=O)Nc2ccc(-c3[nH]cc(C)c3-c3nccc(-c4cccnc4)n3)cc2)ccc1CN1CCN(C)CC1 |
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| InChI | InChI=1S/C35H35N7O3/c1-23-20-38-32(31(23)33-37-14-12-30(40-33)26-5-4-13-36-21-26)24-8-10-28(11-9-24)39-34(43)25-6-7-27(29(19-25)35(44)45-3)22-42-17-15-41(2)16-18-42/h4-14,19-21,38H,15-18,22H2,1-3H3,(H,39,43) |
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| InChIKey | PIOZXSPCABZDJT-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 116.34 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 | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 601.71 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-1H-pyrrol-2-yl]phenyl]carbamoyl]benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-1H-pyrrol-2-yl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-1H-pyrrol-2-yl]phenyl]carbamoyl]benzoate (CID 91242087) is methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-1H-pyrrol-2-yl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-1H-pyrrol-2-yl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-1H-pyrrol-2-yl]phenyl]carbamoyl]benzoate is COC(=O)c1cc(C(=O)Nc2ccc(-c3[nH]cc(C)c3-c3nccc(-c4cccnc4)n3)cc2)ccc1CN1CCN(C)CC1.
What is the InChIKey of methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-1H-pyrrol-2-yl]phenyl]carbamoyl]benzoate?
The InChIKey is PIOZXSPCABZDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O3/c1-23-20-38-32(31(23)33-37-14-12-30(40-33)26-5-4-13-36-21-26)24-8-10-28(11-9-24)39-34(43)25-6-7-27(29(19-25)35(44)45-3)22-42-17-15-41(2)16-18-42/h4-14,19-21,38H,15-18,22H2,1-3H3,(H,39,43).
What are the key properties of methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-1H-pyrrol-2-yl]phenyl]carbamoyl]benzoate?
methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-1H-pyrrol-2-yl]phenyl]carbamoyl]benzoate has a molecular weight of 601.71 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-[4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-1H-pyrrol-2-yl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 91242087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).