About [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-(4-benzylpiperazin-1-yl)acetate
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-(4-benzylpiperazin-1-yl)acetate (PubChem CID 57087245) has the molecular formula C35H39FN6O2
and a molecular weight of 594.74 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-(4-benzylpiperazin-1-yl)acetate.
Molecular Properties
| Compound Name | [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-(4-benzylpiperazin-1-yl)acetate |
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| PubChem CID | 57087245 |
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| Molecular Formula | C35H39FN6O2 |
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| Molecular Weight | 594.74 g/mol |
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| Exact Mass | 594.31 |
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| IUPAC Name | [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-(4-benzylpiperazin-1-yl)acetate |
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| SMILES | Cc1c(COC(=O)CN2CCN(Cc3ccccc3)CC2)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C |
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| InChI | InChI=1S/C35H39FN6O2/c1-25-32(24-44-33(43)23-41-20-18-40(19-21-41)22-27-8-4-3-5-9-27)38-35(37-30-14-12-29(36)13-15-30)39-34(25)42-17-16-28-10-6-7-11-31(28)26(42)2/h3-15,26H,16-24H2,1-2H3,(H,37,38,39) |
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| InChIKey | LAVGVQSTCUOOPZ-UHFFFAOYSA-N |
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| XLogP | 5.65 |
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| TPSA | 73.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.74 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-(4-benzylpiperazin-1-yl)acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-(4-benzylpiperazin-1-yl)acetate?
The IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-(4-benzylpiperazin-1-yl)acetate (CID 57087245) is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-(4-benzylpiperazin-1-yl)acetate.
What is the SMILES notation for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-(4-benzylpiperazin-1-yl)acetate?
The canonical SMILES for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-(4-benzylpiperazin-1-yl)acetate is Cc1c(COC(=O)CN2CCN(Cc3ccccc3)CC2)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C.
What is the InChIKey of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-(4-benzylpiperazin-1-yl)acetate?
The InChIKey is LAVGVQSTCUOOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O2/c1-25-32(24-44-33(43)23-41-20-18-40(19-21-41)22-27-8-4-3-5-9-27)38-35(37-30-14-12-29(36)13-15-30)39-34(25)42-17-16-28-10-6-7-11-31(28)26(42)2/h3-15,26H,16-24H2,1-2H3,(H,37,38,39).
What are the key properties of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-(4-benzylpiperazin-1-yl)acetate?
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-(4-benzylpiperazin-1-yl)acetate has a molecular weight of 594.74 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-(4-benzylpiperazin-1-yl)acetate is sourced from PubChem (CID 57087245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).