About 5-chloro-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
5-chloro-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455729) has the molecular formula C23H25ClN6O3S
and a molecular weight of 501.01 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.
Molecular Properties
| Compound Name | 5-chloro-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine |
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| PubChem CID | 134455729 |
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| Molecular Formula | C23H25ClN6O3S |
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| Molecular Weight | 501.01 g/mol |
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| Exact Mass | 500.14 |
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| IUPAC Name | 5-chloro-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine |
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| SMILES | Cc1nc2c(Nc3ccc(-c4cn(C)cn4)cc3S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1 |
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| InChI | InChI=1S/C23H25ClN6O3S/c1-14-26-22-17(11-20(24)28-23(22)30(14)21-6-4-5-9-33-21)27-16-8-7-15(10-19(16)34(3,31)32)18-12-29(2)13-25-18/h7-8,10-13,21H,4-6,9H2,1-3H3,(H,27,28) |
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| InChIKey | BIGKKZPAPOYIJO-UHFFFAOYSA-N |
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| XLogP | 4.64 |
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| TPSA | 103.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.01 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455729) is 5-chloro-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is Cc1nc2c(Nc3ccc(-c4cn(C)cn4)cc3S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1.
What is the InChIKey of 5-chloro-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is BIGKKZPAPOYIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3S/c1-14-26-22-17(11-20(24)28-23(22)30(14)21-6-4-5-9-33-21)27-16-8-7-15(10-19(16)34(3,31)32)18-12-29(2)13-25-18/h7-8,10-13,21H,4-6,9H2,1-3H3,(H,27,28).
What are the key properties of 5-chloro-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 501.01 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).