About N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 146274798) has the molecular formula C34H43N7O
and a molecular weight of 565.77 g/mol. Its IUPAC name is N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.
Molecular Properties
| Compound Name | N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide |
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| PubChem CID | 146274798 |
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| Molecular Formula | C34H43N7O |
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| Molecular Weight | 565.77 g/mol |
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| Exact Mass | 565.35 |
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| IUPAC Name | N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide |
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| SMILES | Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)CCN5CCN(C)CC5)cc4)c3c2)ccc1N1CCN(C)CC1 |
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| InChI | InChI=1S/C34H43N7O/c1-25-21-28(9-10-32(25)41-19-13-38(3)14-20-41)29-22-30-31(24-36-33(30)35-23-29)26-5-7-27(8-6-26)34(42)39(4)15-18-40-16-11-37(2)12-17-40/h5-10,21-24H,11-20H2,1-4H3,(H,35,36) |
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| InChIKey | RACCAPTZQIWDON-UHFFFAOYSA-N |
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| XLogP | 4.28 |
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| TPSA | 61.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 565.77 |
| LogP ≤ 5 | 4.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 146274798) is N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is Cc1cc(-c2cnc3[nH]cc(-c4ccc(C(=O)N(C)CCN5CCN(C)CC5)cc4)c3c2)ccc1N1CCN(C)CC1.
What is the InChIKey of N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is RACCAPTZQIWDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O/c1-25-21-28(9-10-32(25)41-19-13-38(3)14-20-41)29-22-30-31(24-36-33(30)35-23-29)26-5-7-27(8-6-26)34(42)39(4)15-18-40-16-11-37(2)12-17-40/h5-10,21-24H,11-20H2,1-4H3,(H,35,36).
What are the key properties of N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 565.77 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 146274798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).