About (Z)-but-2-enedioic acid;2-[(2R)-2-(4-fluorophenyl)propyl]-4-(pyrazin-2-ylmethyl)-6-(1H-pyrazol-4-yl)pyrimidine
(Z)-but-2-enedioic acid;2-[(2R)-2-(4-fluorophenyl)propyl]-4-(pyrazin-2-ylmethyl)-6-(1H-pyrazol-4-yl)pyrimidine (PubChem CID 169424603) has the molecular formula C25H23FN6O4
and a molecular weight of 490.50 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[(2R)-2-(4-fluorophenyl)propyl]-4-(pyrazin-2-ylmethyl)-6-(1H-pyrazol-4-yl)pyrimidine.
Molecular Properties
| Compound Name | (Z)-but-2-enedioic acid;2-[(2R)-2-(4-fluorophenyl)propyl]-4-(pyrazin-2-ylmethyl)-6-(1H-pyrazol-4-yl)pyrimidine |
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| PubChem CID | 169424603 |
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| Molecular Formula | C25H23FN6O4 |
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| Molecular Weight | 490.50 g/mol |
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| Exact Mass | 490.18 |
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| IUPAC Name | (Z)-but-2-enedioic acid;2-[(2R)-2-(4-fluorophenyl)propyl]-4-(pyrazin-2-ylmethyl)-6-(1H-pyrazol-4-yl)pyrimidine |
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| SMILES | C[C@H](Cc1nc(Cc2cnccn2)cc(-c2cn[nH]c2)n1)c1ccc(F)cc1.O=C(O)/C=C\C(=O)O |
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| InChI | InChI=1S/C21H19FN6.C4H4O4/c1-14(15-2-4-17(22)5-3-15)8-21-27-18(9-19-13-23-6-7-24-19)10-20(28-21)16-11-25-26-12-16;5-3(6)1-2-4(7)8/h2-7,10-14H,8-9H2,1H3,(H,25,26);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m1./s1 |
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| InChIKey | WQOXAJKVJUWFTR-VIEYUMQNSA-N |
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| XLogP | 3.44 |
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| TPSA | 154.84 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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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 | 490.50 |
| LogP ≤ 5 | 3.44 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-but-2-enedioic acid;2-[(2R)-2-(4-fluorophenyl)propyl]-4-(pyrazin-2-ylmethyl)-6-(1H-pyrazol-4-yl)pyrimidine?
The IUPAC name of (Z)-but-2-enedioic acid;2-[(2R)-2-(4-fluorophenyl)propyl]-4-(pyrazin-2-ylmethyl)-6-(1H-pyrazol-4-yl)pyrimidine (CID 169424603) is (Z)-but-2-enedioic acid;2-[(2R)-2-(4-fluorophenyl)propyl]-4-(pyrazin-2-ylmethyl)-6-(1H-pyrazol-4-yl)pyrimidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[(2R)-2-(4-fluorophenyl)propyl]-4-(pyrazin-2-ylmethyl)-6-(1H-pyrazol-4-yl)pyrimidine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[(2R)-2-(4-fluorophenyl)propyl]-4-(pyrazin-2-ylmethyl)-6-(1H-pyrazol-4-yl)pyrimidine is C[C@H](Cc1nc(Cc2cnccn2)cc(-c2cn[nH]c2)n1)c1ccc(F)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[(2R)-2-(4-fluorophenyl)propyl]-4-(pyrazin-2-ylmethyl)-6-(1H-pyrazol-4-yl)pyrimidine?
The InChIKey is WQOXAJKVJUWFTR-VIEYUMQNSA-N. The full InChI is InChI=1S/C21H19FN6.C4H4O4/c1-14(15-2-4-17(22)5-3-15)8-21-27-18(9-19-13-23-6-7-24-19)10-20(28-21)16-11-25-26-12-16;5-3(6)1-2-4(7)8/h2-7,10-14H,8-9H2,1H3,(H,25,26);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;2-[(2R)-2-(4-fluorophenyl)propyl]-4-(pyrazin-2-ylmethyl)-6-(1H-pyrazol-4-yl)pyrimidine?
(Z)-but-2-enedioic acid;2-[(2R)-2-(4-fluorophenyl)propyl]-4-(pyrazin-2-ylmethyl)-6-(1H-pyrazol-4-yl)pyrimidine has a molecular weight of 490.50 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[(2R)-2-(4-fluorophenyl)propyl]-4-(pyrazin-2-ylmethyl)-6-(1H-pyrazol-4-yl)pyrimidine is sourced from PubChem (CID 169424603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).