About 4-(4-methylpiperazin-1-yl)-6-[2-[1-(4-phenylpiperidin-1-yl)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-amine
4-(4-methylpiperazin-1-yl)-6-[2-[1-(4-phenylpiperidin-1-yl)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-amine (PubChem CID 89035462) has the molecular formula C31H39N7
and a molecular weight of 509.70 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-6-[2-[1-(4-phenylpiperidin-1-yl)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-(4-methylpiperazin-1-yl)-6-[2-[1-(4-phenylpiperidin-1-yl)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-amine |
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| PubChem CID | 89035462 |
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| Molecular Formula | C31H39N7 |
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| Molecular Weight | 509.70 g/mol |
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| Exact Mass | 509.33 |
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| IUPAC Name | 4-(4-methylpiperazin-1-yl)-6-[2-[1-(4-phenylpiperidin-1-yl)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-amine |
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| SMILES | C=C(N1CCC(c2ccccc2)CC1)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1 |
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| InChI | InChI=1S/C31H39N7/c1-23(36-13-10-26(11-14-36)24-6-4-3-5-7-24)38-15-12-25-8-9-27(20-28(25)22-38)29-21-30(34-31(32)33-29)37-18-16-35(2)17-19-37/h3-9,20-21,26H,1,10-19,22H2,2H3,(H2,32,33,34) |
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| InChIKey | IQBFZADABGUTCB-UHFFFAOYSA-N |
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| XLogP | 4.19 |
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| TPSA | 64.76 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.70 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-6-[2-[1-(4-phenylpiperidin-1-yl)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-amine?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-6-[2-[1-(4-phenylpiperidin-1-yl)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-amine (CID 89035462) is 4-(4-methylpiperazin-1-yl)-6-[2-[1-(4-phenylpiperidin-1-yl)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-6-[2-[1-(4-phenylpiperidin-1-yl)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-6-[2-[1-(4-phenylpiperidin-1-yl)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-amine is C=C(N1CCC(c2ccccc2)CC1)N1CCc2ccc(-c3cc(N4CCN(C)CC4)nc(N)n3)cc2C1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-6-[2-[1-(4-phenylpiperidin-1-yl)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-amine?
The InChIKey is IQBFZADABGUTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7/c1-23(36-13-10-26(11-14-36)24-6-4-3-5-7-24)38-15-12-25-8-9-27(20-28(25)22-38)29-21-30(34-31(32)33-29)37-18-16-35(2)17-19-37/h3-9,20-21,26H,1,10-19,22H2,2H3,(H2,32,33,34).
What are the key properties of 4-(4-methylpiperazin-1-yl)-6-[2-[1-(4-phenylpiperidin-1-yl)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-amine?
4-(4-methylpiperazin-1-yl)-6-[2-[1-(4-phenylpiperidin-1-yl)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-amine has a molecular weight of 509.70 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-6-[2-[1-(4-phenylpiperidin-1-yl)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-amine is sourced from PubChem (CID 89035462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).