About (6R)-4-[(6-chloro-1H-indol-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-methylpiperazin-2-one
(6R)-4-[(6-chloro-1H-indol-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-methylpiperazin-2-one (PubChem CID 67014698) has the molecular formula C25H32ClN7O3S
and a molecular weight of 546.10 g/mol. Its IUPAC name is (6R)-4-[(6-chloro-1H-indol-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-methylpiperazin-2-one.
Molecular Properties
| Compound Name | (6R)-4-[(6-chloro-1H-indol-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-methylpiperazin-2-one |
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| PubChem CID | 67014698 |
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| Molecular Formula | C25H32ClN7O3S |
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| Molecular Weight | 546.10 g/mol |
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| Exact Mass | 545.20 |
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| IUPAC Name | (6R)-4-[(6-chloro-1H-indol-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-methylpiperazin-2-one |
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| SMILES | C[C@@H]1CN(S(=O)(=O)c2cc3ccc(Cl)cc3[nH]2)CC(=O)N1CC1CCN(c2ccnc(N(C)C)n2)CC1 |
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| InChI | InChI=1S/C25H32ClN7O3S/c1-17-14-32(37(35,36)23-12-19-4-5-20(26)13-21(19)28-23)16-24(34)33(17)15-18-7-10-31(11-8-18)22-6-9-27-25(29-22)30(2)3/h4-6,9,12-13,17-18,28H,7-8,10-11,14-16H2,1-3H3/t17-/m1/s1 |
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| InChIKey | KUQPKDBZGAYRFK-QGZVFWFLSA-N |
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| XLogP | 2.82 |
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| TPSA | 105.74 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.10 |
| LogP ≤ 5 | 2.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (6R)-4-[(6-chloro-1H-indol-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-methylpiperazin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (6R)-4-[(6-chloro-1H-indol-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-methylpiperazin-2-one?
The IUPAC name of (6R)-4-[(6-chloro-1H-indol-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-methylpiperazin-2-one (CID 67014698) is (6R)-4-[(6-chloro-1H-indol-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-methylpiperazin-2-one.
What is the SMILES notation for (6R)-4-[(6-chloro-1H-indol-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-methylpiperazin-2-one?
The canonical SMILES for (6R)-4-[(6-chloro-1H-indol-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-methylpiperazin-2-one is C[C@@H]1CN(S(=O)(=O)c2cc3ccc(Cl)cc3[nH]2)CC(=O)N1CC1CCN(c2ccnc(N(C)C)n2)CC1.
What is the InChIKey of (6R)-4-[(6-chloro-1H-indol-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-methylpiperazin-2-one?
The InChIKey is KUQPKDBZGAYRFK-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H32ClN7O3S/c1-17-14-32(37(35,36)23-12-19-4-5-20(26)13-21(19)28-23)16-24(34)33(17)15-18-7-10-31(11-8-18)22-6-9-27-25(29-22)30(2)3/h4-6,9,12-13,17-18,28H,7-8,10-11,14-16H2,1-3H3/t17-/m1/s1.
What are the key properties of (6R)-4-[(6-chloro-1H-indol-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-methylpiperazin-2-one?
(6R)-4-[(6-chloro-1H-indol-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-methylpiperazin-2-one has a molecular weight of 546.10 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(6-chloro-1H-indol-2-yl)sulfonyl]-1-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-methylpiperazin-2-one is sourced from PubChem (CID 67014698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).