About ethane;[4-[5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methanamine
ethane;[4-[5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methanamine (PubChem CID 143698271) has the molecular formula C25H33N7O2
and a molecular weight of 463.59 g/mol. Its IUPAC name is ethane;[4-[5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methanamine.
Molecular Properties
| Compound Name | ethane;[4-[5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methanamine |
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| PubChem CID | 143698271 |
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| Molecular Formula | C25H33N7O2 |
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| Molecular Weight | 463.59 g/mol |
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| Exact Mass | 463.27 |
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| IUPAC Name | ethane;[4-[5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methanamine |
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| SMILES | CC.NCC1CN(c2ncnc3[nH]cc(-c4cnn(CCOCc5ccccc5)c4)c23)CCO1 |
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| InChI | InChI=1S/C23H27N7O2.C2H6/c24-10-19-14-29(6-9-32-19)23-21-20(12-25-22(21)26-16-27-23)18-11-28-30(13-18)7-8-31-15-17-4-2-1-3-5-17;1-2/h1-5,11-13,16,19H,6-10,14-15,24H2,(H,25,26,27);1-2H3 |
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| InChIKey | QQXHVFIMPZEKGP-UHFFFAOYSA-N |
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| XLogP | 3.23 |
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| TPSA | 107.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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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 | 463.59 |
| LogP ≤ 5 | 3.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze ethane;[4-[5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methanamine with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethane;[4-[5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methanamine?
The IUPAC name of ethane;[4-[5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methanamine (CID 143698271) is ethane;[4-[5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methanamine.
What is the SMILES notation for ethane;[4-[5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methanamine?
The canonical SMILES for ethane;[4-[5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methanamine is CC.NCC1CN(c2ncnc3[nH]cc(-c4cnn(CCOCc5ccccc5)c4)c23)CCO1.
What is the InChIKey of ethane;[4-[5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methanamine?
The InChIKey is QQXHVFIMPZEKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2.C2H6/c24-10-19-14-29(6-9-32-19)23-21-20(12-25-22(21)26-16-27-23)18-11-28-30(13-18)7-8-31-15-17-4-2-1-3-5-17;1-2/h1-5,11-13,16,19H,6-10,14-15,24H2,(H,25,26,27);1-2H3.
What are the key properties of ethane;[4-[5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methanamine?
ethane;[4-[5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methanamine has a molecular weight of 463.59 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[5-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholin-2-yl]methanamine is sourced from PubChem (CID 143698271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).