About methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate
methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate (PubChem CID 155683342) has the molecular formula C25H30N6O2
and a molecular weight of 446.56 g/mol. Its IUPAC name is methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate |
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| PubChem CID | 155683342 |
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| Molecular Formula | C25H30N6O2 |
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| Molecular Weight | 446.56 g/mol |
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| Exact Mass | 446.24 |
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| IUPAC Name | methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate |
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| SMILES | COC(=O)/C=C/CN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1 |
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| InChI | InChI=1S/C25H30N6O2/c1-17(2)31-16-21(14-27-31)24-18(3)13-26-25(29-24)28-22-8-7-20-15-30(11-9-19(20)12-22)10-5-6-23(32)33-4/h5-8,12-14,16-17H,9-11,15H2,1-4H3,(H,26,28,29)/b6-5+ |
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| InChIKey | VBNPFKOUEKQSDK-AATRIKPKSA-N |
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| XLogP | 4.06 |
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| TPSA | 85.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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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 | 446.56 |
| LogP ≤ 5 | 4.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate (CID 155683342) is methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate is COC(=O)/C=C/CN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1.
What is the InChIKey of methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate?
The InChIKey is VBNPFKOUEKQSDK-AATRIKPKSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-17(2)31-16-21(14-27-31)24-18(3)13-26-25(29-24)28-22-8-7-20-15-30(11-9-19(20)12-22)10-5-6-23(32)33-4/h5-8,12-14,16-17H,9-11,15H2,1-4H3,(H,26,28,29)/b6-5+.
What are the key properties of methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate?
methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate has a molecular weight of 446.56 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[6-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-enoate is sourced from PubChem (CID 155683342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).