About 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol
2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 15603066) has the molecular formula C31H50N8O2
and a molecular weight of 566.80 g/mol. Its IUPAC name is 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol.
Molecular Properties
| Compound Name | 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol |
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| PubChem CID | 15603066 |
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| Molecular Formula | C31H50N8O2 |
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| Molecular Weight | 566.80 g/mol |
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| Exact Mass | 566.41 |
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| IUPAC Name | 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol |
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| SMILES | OCCN1CCN(c2cc(N3CCOCC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1 |
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| InChI | InChI=1S/C31H50N8O2/c40-20-17-37-13-15-38(16-14-37)29-23-30(39-18-21-41-22-19-39)36-31(35-29)34-25-27-9-7-26(8-10-27)24-32-11-4-12-33-28-5-2-1-3-6-28/h7-10,23,28,32-33,40H,1-6,11-22,24-25H2,(H,34,35,36) |
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| InChIKey | BSHAXLRXWWKTNG-UHFFFAOYSA-N |
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| XLogP | 2.44 |
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| TPSA | 101.05 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.80 |
| LogP ≤ 5 | 2.44 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol (CID 15603066) is 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol is OCCN1CCN(c2cc(N3CCOCC3)nc(NCc3ccc(CNCCCNC4CCCCC4)cc3)n2)CC1.
What is the InChIKey of 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is BSHAXLRXWWKTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N8O2/c40-20-17-37-13-15-38(16-14-37)29-23-30(39-18-21-41-22-19-39)36-31(35-29)34-25-27-9-7-26(8-10-27)24-32-11-4-12-33-28-5-2-1-3-6-28/h7-10,23,28,32-33,40H,1-6,11-22,24-25H2,(H,34,35,36).
What are the key properties of 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 566.80 g/mol, XLogP of 2.44, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-[[3-(cyclohexylamino)propylamino]methyl]phenyl]methylamino]-6-morpholin-4-ylpyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 15603066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).