About 1-[3-[[[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
1-[3-[[[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 86721848) has the molecular formula C25H29N7O
and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-[3-[[[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[3-[[[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one |
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| PubChem CID | 86721848 |
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| Molecular Formula | C25H29N7O |
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| Molecular Weight | 443.56 g/mol |
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| Exact Mass | 443.24 |
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| IUPAC Name | 1-[3-[[[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1C2CCC1CC(CNc1ncnc(N)c1-c1cnn(Cc3ccccc3)c1)C2 |
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| InChI | InChI=1S/C25H29N7O/c1-2-22(33)32-20-8-9-21(32)11-18(10-20)12-27-25-23(24(26)28-16-29-25)19-13-30-31(15-19)14-17-6-4-3-5-7-17/h2-7,13,15-16,18,20-21H,1,8-12,14H2,(H3,26,27,28,29) |
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| InChIKey | LVFGMCKPCPGBDL-UHFFFAOYSA-N |
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| XLogP | 3.34 |
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| TPSA | 101.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 443.56 |
| LogP ≤ 5 | 3.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[3-[[[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[[[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 86721848) is 1-[3-[[[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1CC(CNc1ncnc(N)c1-c1cnn(Cc3ccccc3)c1)C2.
What is the InChIKey of 1-[3-[[[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is LVFGMCKPCPGBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-2-22(33)32-20-8-9-21(32)11-18(10-20)12-27-25-23(24(26)28-16-29-25)19-13-30-31(15-19)14-17-6-4-3-5-7-17/h2-7,13,15-16,18,20-21H,1,8-12,14H2,(H3,26,27,28,29).
What are the key properties of 1-[3-[[[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[3-[[[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 443.56 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[6-amino-5-(1-benzylpyrazol-4-yl)pyrimidin-4-yl]amino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 86721848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).