About 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine
5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine (PubChem CID 159135002) has the molecular formula C28H19Br2ClN12
and a molecular weight of 718.81 g/mol. Its IUPAC name is 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine.
Molecular Properties
| Compound Name | 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine |
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| PubChem CID | 159135002 |
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| Molecular Formula | C28H19Br2ClN12 |
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| Molecular Weight | 718.81 g/mol |
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| Exact Mass | 715.99 |
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| IUPAC Name | 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine |
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| SMILES | N#Cc1ccc(N)cn1.N#Cc1ccc(Nc2nc(N)c3cccc(Br)c3n2)cn1.Nc1nc(Cl)nc2c(Br)cccc12 |
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| InChI | InChI=1S/C14H9BrN6.C8H5BrClN3.C6H5N3/c15-11-3-1-2-10-12(11)20-14(21-13(10)17)19-9-5-4-8(6-16)18-7-9;9-5-3-1-2-4-6(5)12-8(10)13-7(4)11;7-3-6-2-1-5(8)4-9-6/h1-5,7H,(H3,17,19,20,21);1-3H,(H2,11,12,13);1-2,4H,8H2 |
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| InChIKey | KHJMHXDWXXECFC-UHFFFAOYSA-N |
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| XLogP | 6.15 |
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| TPSA | 215.01 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 718.81 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine?
The IUPAC name of 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine (CID 159135002) is 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine.
What is the SMILES notation for 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine?
The canonical SMILES for 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine is N#Cc1ccc(N)cn1.N#Cc1ccc(Nc2nc(N)c3cccc(Br)c3n2)cn1.Nc1nc(Cl)nc2c(Br)cccc12.
What is the InChIKey of 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine?
The InChIKey is KHJMHXDWXXECFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN6.C8H5BrClN3.C6H5N3/c15-11-3-1-2-10-12(11)20-14(21-13(10)17)19-9-5-4-8(6-16)18-7-9;9-5-3-1-2-4-6(5)12-8(10)13-7(4)11;7-3-6-2-1-5(8)4-9-6/h1-5,7H,(H3,17,19,20,21);1-3H,(H2,11,12,13);1-2,4H,8H2.
What are the key properties of 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine?
5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine has a molecular weight of 718.81 g/mol, XLogP of 6.15, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine is sourced from PubChem (CID 159135002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).