About 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine
7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 67328636) has the molecular formula C30H30N6S
and a molecular weight of 506.68 g/mol. Its IUPAC name is 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine |
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| PubChem CID | 67328636 |
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| Molecular Formula | C30H30N6S |
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| Molecular Weight | 506.68 g/mol |
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| Exact Mass | 506.23 |
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| IUPAC Name | 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine |
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| SMILES | CCN1CCN(c2ccc(Nc3ncnc4c(/C=C/c5ccc(N)c6ccccc56)csc34)cc2)CC1 |
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| InChI | InChI=1S/C30H30N6S/c1-2-35-15-17-36(18-16-35)24-12-10-23(11-13-24)34-30-29-28(32-20-33-30)22(19-37-29)8-7-21-9-14-27(31)26-6-4-3-5-25(21)26/h3-14,19-20H,2,15-18,31H2,1H3,(H,32,33,34)/b8-7+ |
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| InChIKey | UICBVRCXQIKZBU-BQYQJAHWSA-N |
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| XLogP | 6.48 |
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| TPSA | 70.31 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.68 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine (CID 67328636) is 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine is CCN1CCN(c2ccc(Nc3ncnc4c(/C=C/c5ccc(N)c6ccccc56)csc34)cc2)CC1.
What is the InChIKey of 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is UICBVRCXQIKZBU-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H30N6S/c1-2-35-15-17-36(18-16-35)24-12-10-23(11-13-24)34-30-29-28(32-20-33-30)22(19-37-29)8-7-21-9-14-27(31)26-6-4-3-5-25(21)26/h3-14,19-20H,2,15-18,31H2,1H3,(H,32,33,34)/b8-7+.
What are the key properties of 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine?
7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 506.68 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(4-aminonaphthalen-1-yl)ethenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 67328636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).