About (2S)-2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-1-one
(2S)-2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 44578617) has the molecular formula C24H31N7O2
and a molecular weight of 449.56 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-1-one.
Molecular Properties
| Compound Name | (2S)-2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-1-one |
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| PubChem CID | 44578617 |
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| Molecular Formula | C24H31N7O2 |
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| Molecular Weight | 449.56 g/mol |
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| Exact Mass | 449.25 |
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| IUPAC Name | (2S)-2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-1-one |
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| SMILES | Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@H](C)O)CC4)cc3)n2)n1C(C)C |
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| InChI | InChI=1S/C24H31N7O2/c1-16(2)31-18(4)26-15-22(31)21-9-10-25-24(28-21)27-19-5-7-20(8-6-19)29-11-13-30(14-12-29)23(33)17(3)32/h5-10,15-17,32H,11-14H2,1-4H3,(H,25,27,28)/t17-/m0/s1 |
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| InChIKey | WCWLSNGOKLMMBH-KRWDZBQOSA-N |
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| XLogP | 3.00 |
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| TPSA | 99.41 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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 449.56 |
| LogP ≤ 5 | 3.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Analyze (2S)-2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-1-one (CID 44578617) is (2S)-2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-1-one is Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)[C@H](C)O)CC4)cc3)n2)n1C(C)C.
What is the InChIKey of (2S)-2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is WCWLSNGOKLMMBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-16(2)31-18(4)26-15-22(31)21-9-10-25-24(28-21)27-19-5-7-20(8-6-19)29-11-13-30(14-12-29)23(33)17(3)32/h5-10,15-17,32H,11-14H2,1-4H3,(H,25,27,28)/t17-/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-1-one?
(2S)-2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 449.56 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 44578617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).