About N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine (PubChem CID 70687009) has the molecular formula C30H32N6OS
and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine |
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| PubChem CID | 70687009 |
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| Molecular Formula | C30H32N6OS |
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| Molecular Weight | 524.69 g/mol |
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| Exact Mass | 524.24 |
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| IUPAC Name | N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine |
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| SMILES | CC(C)(C)c1ccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)cc1 |
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| InChI | InChI=1S/C30H32N6OS/c1-30(2,3)23-10-8-21(9-11-23)19-36-20-22(24-6-4-5-7-26(24)36)18-31-34-29-32-25-12-17-38-27(25)28(33-29)35-13-15-37-16-14-35/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,32,33,34)/b31-18+ |
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| InChIKey | QXRQXPBVPSBMGN-FDAWAROLSA-N |
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| XLogP | 6.27 |
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| TPSA | 67.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.69 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine (CID 70687009) is N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine is CC(C)(C)c1ccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)cc1.
What is the InChIKey of N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The InChIKey is QXRQXPBVPSBMGN-FDAWAROLSA-N. The full InChI is InChI=1S/C30H32N6OS/c1-30(2,3)23-10-8-21(9-11-23)19-36-20-22(24-6-4-5-7-26(24)36)18-31-34-29-32-25-12-17-38-27(25)28(33-29)35-13-15-37-16-14-35/h4-12,17-18,20H,13-16,19H2,1-3H3,(H,32,33,34)/b31-18+.
What are the key properties of N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine has a molecular weight of 524.69 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 70687009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).