About 1-[6-(5-fluoropyrazin-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
1-[6-(5-fluoropyrazin-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170282752) has the molecular formula C29H28FN9O
and a molecular weight of 537.60 g/mol. Its IUPAC name is 1-[6-(5-fluoropyrazin-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
Molecular Properties
| Compound Name | 1-[6-(5-fluoropyrazin-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one |
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| PubChem CID | 170282752 |
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| Molecular Formula | C29H28FN9O |
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| Molecular Weight | 537.60 g/mol |
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| Exact Mass | 537.24 |
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| IUPAC Name | 1-[6-(5-fluoropyrazin-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one |
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| SMILES | C=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cnc(F)cn2)n1 |
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| InChI | InChI=1S/C29H28FN9O/c1-3-13-38-28(40)22-16-33-29(34-21-9-7-19(8-10-21)20-11-14-37(2)15-12-20)36-27(22)39(38)26-6-4-5-23(35-26)24-17-32-25(30)18-31-24/h3-10,16-18,20H,1,11-15H2,2H3,(H,33,34,36) |
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| InChIKey | FZXFMLLMYYTJGP-UHFFFAOYSA-N |
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| XLogP | 4.31 |
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| TPSA | 106.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 537.60 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 1-[6-(5-fluoropyrazin-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[6-(5-fluoropyrazin-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-(5-fluoropyrazin-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170282752) is 1-[6-(5-fluoropyrazin-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-(5-fluoropyrazin-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-(5-fluoropyrazin-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cnc(F)cn2)n1.
What is the InChIKey of 1-[6-(5-fluoropyrazin-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is FZXFMLLMYYTJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN9O/c1-3-13-38-28(40)22-16-33-29(34-21-9-7-19(8-10-21)20-11-14-37(2)15-12-20)36-27(22)39(38)26-6-4-5-23(35-26)24-17-32-25(30)18-31-24/h3-10,16-18,20H,1,11-15H2,2H3,(H,33,34,36).
What are the key properties of 1-[6-(5-fluoropyrazin-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?
1-[6-(5-fluoropyrazin-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 537.60 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-fluoropyrazin-2-yl)-2-pyridinyl]-6-[4-(1-methylpiperidin-4-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170282752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).