About [3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol
[3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol (PubChem CID 87638776) has the molecular formula C50H68N12O4
and a molecular weight of 901.17 g/mol. Its IUPAC name is [3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol.
Molecular Properties
| Compound Name | [3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol |
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| PubChem CID | 87638776 |
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| Molecular Formula | C50H68N12O4 |
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| Molecular Weight | 901.17 g/mol |
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| Exact Mass | 900.55 |
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| IUPAC Name | [3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol |
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| SMILES | OCc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCCN4CCCCC4)c3n2)c1.OCc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCCN4CCCCC4)c3n2)c1 |
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| InChI | InChI=1S/2C25H34N6O2/c2*32-18-19-5-4-6-20(15-19)24-28-22-21(16-26-7-10-30-8-2-1-3-9-30)17-27-23(22)25(29-24)31-11-13-33-14-12-31/h2*4-6,15,17,26-27,32H,1-3,7-14,16,18H2 |
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| InChIKey | XEUNPFAXNONYNR-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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| TPSA | 179.08 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
4 violations
| Rule | Value |
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| MW ≤ 500 | 901.17 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 14 |
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 [3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol?
The IUPAC name of [3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol (CID 87638776) is [3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol?
The canonical SMILES for [3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol is OCc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCCN4CCCCC4)c3n2)c1.OCc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCCN4CCCCC4)c3n2)c1.
What is the InChIKey of [3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol?
The InChIKey is XEUNPFAXNONYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H34N6O2/c2*32-18-19-5-4-6-20(15-19)24-28-22-21(16-26-7-10-30-8-2-1-3-9-30)17-27-23(22)25(29-24)31-11-13-33-14-12-31/h2*4-6,15,17,26-27,32H,1-3,7-14,16,18H2.
What are the key properties of [3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol?
[3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol has a molecular weight of 901.17 g/mol, XLogP of 5.06, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol is sourced from PubChem (CID 87638776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).