About 3-(5-methoxy-2-pyridinyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine
3-(5-methoxy-2-pyridinyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 70648477) has the molecular formula C33H35N5O3S
and a molecular weight of 581.74 g/mol. Its IUPAC name is 3-(5-methoxy-2-pyridinyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine.
Molecular Properties
| Compound Name | 3-(5-methoxy-2-pyridinyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine |
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| PubChem CID | 70648477 |
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| Molecular Formula | C33H35N5O3S |
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| Molecular Weight | 581.74 g/mol |
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| Exact Mass | 581.25 |
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| IUPAC Name | 3-(5-methoxy-2-pyridinyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine |
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| SMILES | COc1ccc(-c2c(C)n(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc23)nc1 |
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| InChI | InChI=1S/C33H35N5O3S/c1-23-5-12-29(13-6-23)42(39,40)38-24(2)32(31-14-11-28(41-4)21-34-31)30-19-27(20-35-33(30)38)26-9-7-25(8-10-26)22-37-17-15-36(3)16-18-37/h5-14,19-21H,15-18,22H2,1-4H3 |
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| InChIKey | CQFAPPZQABOVRL-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 80.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.74 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-(5-methoxy-2-pyridinyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(5-methoxy-2-pyridinyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine (CID 70648477) is 3-(5-methoxy-2-pyridinyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(5-methoxy-2-pyridinyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(5-methoxy-2-pyridinyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine is COc1ccc(-c2c(C)n(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc23)nc1.
What is the InChIKey of 3-(5-methoxy-2-pyridinyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is CQFAPPZQABOVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O3S/c1-23-5-12-29(13-6-23)42(39,40)38-24(2)32(31-14-11-28(41-4)21-34-31)30-19-27(20-35-33(30)38)26-9-7-25(8-10-26)22-37-17-15-36(3)16-18-37/h5-14,19-21H,15-18,22H2,1-4H3.
What are the key properties of 3-(5-methoxy-2-pyridinyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine?
3-(5-methoxy-2-pyridinyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 581.74 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2-pyridinyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 70648477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).