About 4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide
4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide (PubChem CID 71208000) has the molecular formula C29H38ClN5O3SSi
and a molecular weight of 600.26 g/mol. Its IUPAC name is 4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide.
Molecular Properties
| Compound Name | 4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide |
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| PubChem CID | 71208000 |
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| Molecular Formula | C29H38ClN5O3SSi |
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| Molecular Weight | 600.26 g/mol |
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| Exact Mass | 599.22 |
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| IUPAC Name | 4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide |
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| SMILES | CCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)c2cccc3c(N)ncnc23)c1C#C[Si](C(C)C)(C(C)C)C(C)C |
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| InChI | InChI=1S/C29H38ClN5O3SSi/c1-8-15-39(37,38)35-25-13-12-24(30)27(21(25)14-16-40(18(2)3,19(4)5)20(6)7)34-29(36)23-11-9-10-22-26(23)32-17-33-28(22)31/h9-13,17-20,35H,8,15H2,1-7H3,(H,34,36)(H2,31,32,33) |
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| InChIKey | NOBNFPOAMDQGHC-UHFFFAOYSA-N |
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| XLogP | 6.84 |
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| TPSA | 127.07 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.26 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide (CID 71208000) is 4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide is CCCS(=O)(=O)Nc1ccc(Cl)c(NC(=O)c2cccc3c(N)ncnc23)c1C#C[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide?
The InChIKey is NOBNFPOAMDQGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN5O3SSi/c1-8-15-39(37,38)35-25-13-12-24(30)27(21(25)14-16-40(18(2)3,19(4)5)20(6)7)34-29(36)23-11-9-10-22-26(23)32-17-33-28(22)31/h9-13,17-20,35H,8,15H2,1-7H3,(H,34,36)(H2,31,32,33).
What are the key properties of 4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide?
4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide has a molecular weight of 600.26 g/mol, XLogP of 6.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide is sourced from PubChem (CID 71208000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).