About 1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol
1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol (PubChem CID 58891076) has the molecular formula C35H38BrN5O3
and a molecular weight of 656.63 g/mol. Its IUPAC name is 1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol.
Molecular Properties
| Compound Name | 1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol |
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| PubChem CID | 58891076 |
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| Molecular Formula | C35H38BrN5O3 |
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| Molecular Weight | 656.63 g/mol |
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| Exact Mass | 655.22 |
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| IUPAC Name | 1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol |
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| SMILES | C#CCOc1nc(Nc2cccc(OCC(O)CN3CCN(C(c4ccc(C)cc4)c4ccc(C)cc4)CC3)c2)ncc1Br |
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| InChI | InChI=1S/C35H38BrN5O3/c1-4-20-43-34-32(36)22-37-35(39-34)38-29-6-5-7-31(21-29)44-24-30(42)23-40-16-18-41(19-17-40)33(27-12-8-25(2)9-13-27)28-14-10-26(3)11-15-28/h1,5-15,21-22,30,33,42H,16-20,23-24H2,2-3H3,(H,37,38,39) |
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| InChIKey | ONHAWCYYYXWHSN-UHFFFAOYSA-N |
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| XLogP | 5.76 |
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| TPSA | 82.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 656.63 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol?
The IUPAC name of 1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol (CID 58891076) is 1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol?
The canonical SMILES for 1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol is C#CCOc1nc(Nc2cccc(OCC(O)CN3CCN(C(c4ccc(C)cc4)c4ccc(C)cc4)CC3)c2)ncc1Br.
What is the InChIKey of 1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol?
The InChIKey is ONHAWCYYYXWHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38BrN5O3/c1-4-20-43-34-32(36)22-37-35(39-34)38-29-6-5-7-31(21-29)44-24-30(42)23-40-16-18-41(19-17-40)33(27-12-8-25(2)9-13-27)28-14-10-26(3)11-15-28/h1,5-15,21-22,30,33,42H,16-20,23-24H2,2-3H3,(H,37,38,39).
What are the key properties of 1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol?
1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol has a molecular weight of 656.63 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bis(4-methylphenyl)methyl]piperazin-1-yl]-3-[3-[(5-bromo-4-prop-2-ynoxypyrimidin-2-yl)amino]phenoxy]propan-2-ol is sourced from PubChem (CID 58891076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).