About 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide
2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide (PubChem CID 176707106) has the molecular formula C28H32FN7O2S
and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide.
Molecular Properties
| Compound Name | 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide |
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| PubChem CID | 176707106 |
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| Molecular Formula | C28H32FN7O2S |
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| Molecular Weight | 549.68 g/mol |
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| Exact Mass | 549.23 |
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| IUPAC Name | 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide |
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| SMILES | Cc1cc([C@@H](C)Nc2ccc(F)cc2S(N)=O)c2cc(N3CCN(c4cnc(C)nc4)CC3)n(C)c(=O)c2c1 |
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| InChI | InChI=1S/C28H32FN7O2S/c1-17-11-22(18(2)33-25-6-5-20(29)13-26(25)39(30)38)23-14-27(34(4)28(37)24(23)12-17)36-9-7-35(8-10-36)21-15-31-19(3)32-16-21/h5-6,11-16,18,33H,7-10,30H2,1-4H3/t18-,39?/m1/s1 |
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| InChIKey | OQYZCWSEZLLWPZ-CJCVFLICSA-N |
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| XLogP | 3.57 |
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| TPSA | 109.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.68 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide?
The IUPAC name of 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide (CID 176707106) is 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide.
What is the SMILES notation for 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide?
The canonical SMILES for 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide is Cc1cc([C@@H](C)Nc2ccc(F)cc2S(N)=O)c2cc(N3CCN(c4cnc(C)nc4)CC3)n(C)c(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide?
The InChIKey is OQYZCWSEZLLWPZ-CJCVFLICSA-N. The full InChI is InChI=1S/C28H32FN7O2S/c1-17-11-22(18(2)33-25-6-5-20(29)13-26(25)39(30)38)23-14-27(34(4)28(37)24(23)12-17)36-9-7-35(8-10-36)21-15-31-19(3)32-16-21/h5-6,11-16,18,33H,7-10,30H2,1-4H3/t18-,39?/m1/s1.
What are the key properties of 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide?
2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide has a molecular weight of 549.68 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide is sourced from PubChem (CID 176707106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).