About 6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one
6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170284878) has the molecular formula C28H28N10O
and a molecular weight of 520.60 g/mol. Its IUPAC name is 6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.
Molecular Properties
| Compound Name | 6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one |
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| PubChem CID | 170284878 |
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| Molecular Formula | C28H28N10O |
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| Molecular Weight | 520.60 g/mol |
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| Exact Mass | 520.24 |
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| IUPAC Name | 6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one |
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| SMILES | C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cnccn2)n1 |
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| InChI | InChI=1S/C28H28N10O/c1-3-13-37-27(39)22-18-31-28(32-20-7-9-21(10-8-20)36-16-14-35(2)15-17-36)34-26(22)38(37)25-6-4-5-23(33-25)24-19-29-11-12-30-24/h3-12,18-19H,1,13-17H2,2H3,(H,31,32,34) |
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| InChIKey | ZZFKEZYGYPWBGP-UHFFFAOYSA-N |
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| XLogP | 3.12 |
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| TPSA | 109.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.60 |
| LogP ≤ 5 | 3.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 170284878) is 6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2cnccn2)n1.
What is the InChIKey of 6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is ZZFKEZYGYPWBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N10O/c1-3-13-37-27(39)22-18-31-28(32-20-7-9-21(10-8-20)36-16-14-35(2)15-17-36)34-26(22)38(37)25-6-4-5-23(33-25)24-19-29-11-12-30-24/h3-12,18-19H,1,13-17H2,2H3,(H,31,32,34).
What are the key properties of 6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one?
6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 520.60 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-1-(6-pyrazin-2-yl-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170284878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).