About N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 46225682) has the molecular formula C31H34N6O3S
and a molecular weight of 570.72 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.
Molecular Properties
| Compound Name | N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine |
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| PubChem CID | 46225682 |
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| Molecular Formula | C31H34N6O3S |
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| Molecular Weight | 570.72 g/mol |
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| Exact Mass | 570.24 |
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| IUPAC Name | N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine |
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| SMILES | COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)c2cc1OCCCN1CCN(C)CC1 |
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| InChI | InChI=1S/C31H34N6O3S/c1-36-12-14-37(15-13-36)11-6-16-40-28-18-23-25(19-27(28)39-3)32-20-33-30(23)34-21-9-10-22(26(17-21)38-2)31-35-24-7-4-5-8-29(24)41-31/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34) |
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| InChIKey | KHEXPUZMPCBDCB-UHFFFAOYSA-N |
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| XLogP | 5.68 |
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| TPSA | 84.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.72 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (CID 46225682) is N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)c(OC)c3)c2cc1OCCCN1CCN(C)CC1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The InChIKey is KHEXPUZMPCBDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3S/c1-36-12-14-37(15-13-36)11-6-16-40-28-18-23-25(19-27(28)39-3)32-20-33-30(23)34-21-9-10-22(26(17-21)38-2)31-35-24-7-4-5-8-29(24)41-31/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 570.72 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 46225682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).