About 5-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
5-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826252) has the molecular formula C19H27ClF3N7O3
and a molecular weight of 493.92 g/mol. Its IUPAC name is 5-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one.
Molecular Properties
| Compound Name | 5-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one |
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| PubChem CID | 154826252 |
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| Molecular Formula | C19H27ClF3N7O3 |
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| Molecular Weight | 493.92 g/mol |
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| Exact Mass | 493.18 |
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| IUPAC Name | 5-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one |
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| SMILES | C[C@H](COCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F |
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| InChI | InChI=1S/C19H27ClF3N7O3/c1-12(27-14-10-26-28-17(32)16(14)19(21,22)23)11-33-7-2-15(31)29-3-5-30(6-4-29)18-24-8-13(20)9-25-18/h8-9,12,14,16,26-27H,2-7,10-11H2,1H3,(H,28,32)/t12-,14?,16?/m1/s1 |
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| InChIKey | MTZBUABYVRLXHM-XEBKBJJBSA-N |
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| XLogP | 0.34 |
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| TPSA | 111.72 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 493.92 |
| LogP ≤ 5 | 0.34 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 5-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one (CID 154826252) is 5-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one is C[C@H](COCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F.
What is the InChIKey of 5-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is MTZBUABYVRLXHM-XEBKBJJBSA-N. The full InChI is InChI=1S/C19H27ClF3N7O3/c1-12(27-14-10-26-28-17(32)16(14)19(21,22)23)11-33-7-2-15(31)29-3-5-30(6-4-29)18-24-8-13(20)9-25-18/h8-9,12,14,16,26-27H,2-7,10-11H2,1H3,(H,28,32)/t12-,14?,16?/m1/s1.
What are the key properties of 5-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?
5-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 493.92 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).