About 4-[5-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-3-(1-methylsulfonylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-yl]morpholine
4-[5-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-3-(1-methylsulfonylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-yl]morpholine (PubChem CID 46917654) has the molecular formula C23H27F2N9O4S
and a molecular weight of 563.59 g/mol. Its IUPAC name is 4-[5-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-3-(1-methylsulfonylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-yl]morpholine.
Molecular Properties
| Compound Name | 4-[5-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-3-(1-methylsulfonylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-yl]morpholine |
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| PubChem CID | 46917654 |
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| Molecular Formula | C23H27F2N9O4S |
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| Molecular Weight | 563.59 g/mol |
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| Exact Mass | 563.19 |
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| IUPAC Name | 4-[5-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-3-(1-methylsulfonylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-yl]morpholine |
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| SMILES | COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2nnn(C3CCN(S(C)(=O)=O)CC3)c2n1 |
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| InChI | InChI=1S/C23H27F2N9O4S/c1-37-16-5-3-4-15-17(16)26-22(19(24)25)33(15)23-27-20(31-10-12-38-13-11-31)18-21(28-23)34(30-29-18)14-6-8-32(9-7-14)39(2,35)36/h3-5,14,19H,6-13H2,1-2H3 |
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| InChIKey | KNVOFWNBZNIMKY-UHFFFAOYSA-N |
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| XLogP | 1.94 |
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| TPSA | 133.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 563.59 |
| LogP ≤ 5 | 1.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of 4-[5-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-3-(1-methylsulfonylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-yl]morpholine?
The IUPAC name of 4-[5-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-3-(1-methylsulfonylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-yl]morpholine (CID 46917654) is 4-[5-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-3-(1-methylsulfonylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-yl]morpholine.
What is the SMILES notation for 4-[5-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-3-(1-methylsulfonylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-yl]morpholine?
The canonical SMILES for 4-[5-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-3-(1-methylsulfonylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-yl]morpholine is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)c2nnn(C3CCN(S(C)(=O)=O)CC3)c2n1.
What is the InChIKey of 4-[5-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-3-(1-methylsulfonylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-yl]morpholine?
The InChIKey is KNVOFWNBZNIMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N9O4S/c1-37-16-5-3-4-15-17(16)26-22(19(24)25)33(15)23-27-20(31-10-12-38-13-11-31)18-21(28-23)34(30-29-18)14-6-8-32(9-7-14)39(2,35)36/h3-5,14,19H,6-13H2,1-2H3.
What are the key properties of 4-[5-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-3-(1-methylsulfonylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-yl]morpholine?
4-[5-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-3-(1-methylsulfonylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-yl]morpholine has a molecular weight of 563.59 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-3-(1-methylsulfonylpiperidin-4-yl)triazolo[4,5-d]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 46917654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).