About (3R)-4-[6-chloro-3-[(4-methylcyclohexyl)methyl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine
(3R)-4-[6-chloro-3-[(4-methylcyclohexyl)methyl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine (PubChem CID 86724627) has the molecular formula C28H31ClN6O
and a molecular weight of 503.05 g/mol. Its IUPAC name is (3R)-4-[6-chloro-3-[(4-methylcyclohexyl)methyl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine.
Molecular Properties
| Compound Name | (3R)-4-[6-chloro-3-[(4-methylcyclohexyl)methyl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine |
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| PubChem CID | 86724627 |
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| Molecular Formula | C28H31ClN6O |
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| Molecular Weight | 503.05 g/mol |
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| Exact Mass | 502.22 |
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| IUPAC Name | (3R)-4-[6-chloro-3-[(4-methylcyclohexyl)methyl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine |
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| SMILES | CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3cc(Cl)nc(-c4cnccn4)c32)CC1 |
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| InChI | InChI=1S/C28H31ClN6O/c1-19-7-9-20(10-8-19)17-35-27-22(15-25(29)33-26(27)23-16-30-11-12-31-23)32-28(35)34-13-14-36-18-24(34)21-5-3-2-4-6-21/h2-6,11-12,15-16,19-20,24H,7-10,13-14,17-18H2,1H3/t19?,20?,24-/m0/s1 |
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| InChIKey | RWLGTFROFQQNDO-IMQCZEGASA-N |
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| XLogP | 5.95 |
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| TPSA | 68.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.05 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 (3R)-4-[6-chloro-3-[(4-methylcyclohexyl)methyl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine?
The IUPAC name of (3R)-4-[6-chloro-3-[(4-methylcyclohexyl)methyl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine (CID 86724627) is (3R)-4-[6-chloro-3-[(4-methylcyclohexyl)methyl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine.
What is the SMILES notation for (3R)-4-[6-chloro-3-[(4-methylcyclohexyl)methyl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine?
The canonical SMILES for (3R)-4-[6-chloro-3-[(4-methylcyclohexyl)methyl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine is CC1CCC(Cn2c(N3CCOC[C@H]3c3ccccc3)nc3cc(Cl)nc(-c4cnccn4)c32)CC1.
What is the InChIKey of (3R)-4-[6-chloro-3-[(4-methylcyclohexyl)methyl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine?
The InChIKey is RWLGTFROFQQNDO-IMQCZEGASA-N. The full InChI is InChI=1S/C28H31ClN6O/c1-19-7-9-20(10-8-19)17-35-27-22(15-25(29)33-26(27)23-16-30-11-12-31-23)32-28(35)34-13-14-36-18-24(34)21-5-3-2-4-6-21/h2-6,11-12,15-16,19-20,24H,7-10,13-14,17-18H2,1H3/t19?,20?,24-/m0/s1.
What are the key properties of (3R)-4-[6-chloro-3-[(4-methylcyclohexyl)methyl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine?
(3R)-4-[6-chloro-3-[(4-methylcyclohexyl)methyl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine has a molecular weight of 503.05 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[6-chloro-3-[(4-methylcyclohexyl)methyl]-4-pyrazin-2-ylimidazo[4,5-c]pyridin-2-yl]-3-phenylmorpholine is sourced from PubChem (CID 86724627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).