About N-[3-[6-amino-5-[2-amino-7-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]naphthalen-2-yl]phenyl]prop-2-enamide
N-[3-[6-amino-5-[2-amino-7-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]naphthalen-2-yl]phenyl]prop-2-enamide (PubChem CID 166915143) has the molecular formula C36H28N6O2
and a molecular weight of 576.66 g/mol. Its IUPAC name is N-[3-[6-amino-5-[2-amino-7-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]naphthalen-2-yl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[6-amino-5-[2-amino-7-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]naphthalen-2-yl]phenyl]prop-2-enamide |
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| PubChem CID | 166915143 |
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| Molecular Formula | C36H28N6O2 |
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| Molecular Weight | 576.66 g/mol |
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| Exact Mass | 576.23 |
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| IUPAC Name | N-[3-[6-amino-5-[2-amino-7-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]naphthalen-2-yl]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cccc(-c2ccc3c(-c4nc(N)nc5cc(-c6cccc(NC(=O)C=C)c6)ccc45)c(N)ccc3c2)c1 |
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| InChI | InChI=1S/C36H28N6O2/c1-3-32(43)39-26-9-5-7-21(18-26)23-11-14-28-25(17-23)13-16-30(37)34(28)35-29-15-12-24(20-31(29)41-36(38)42-35)22-8-6-10-27(19-22)40-33(44)4-2/h3-20H,1-2,37H2,(H,39,43)(H,40,44)(H2,38,41,42) |
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| InChIKey | KOWGEZZCFFAMLZ-UHFFFAOYSA-N |
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| XLogP | 7.20 |
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| TPSA | 136.02 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.66 |
| LogP ≤ 5 | 7.20 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[6-amino-5-[2-amino-7-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]naphthalen-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-[2-amino-7-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]naphthalen-2-yl]phenyl]prop-2-enamide (CID 166915143) is N-[3-[6-amino-5-[2-amino-7-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]naphthalen-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-[2-amino-7-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]naphthalen-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-[2-amino-7-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]naphthalen-2-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2ccc3c(-c4nc(N)nc5cc(-c6cccc(NC(=O)C=C)c6)ccc45)c(N)ccc3c2)c1.
What is the InChIKey of N-[3-[6-amino-5-[2-amino-7-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]naphthalen-2-yl]phenyl]prop-2-enamide?
The InChIKey is KOWGEZZCFFAMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N6O2/c1-3-32(43)39-26-9-5-7-21(18-26)23-11-14-28-25(17-23)13-16-30(37)34(28)35-29-15-12-24(20-31(29)41-36(38)42-35)22-8-6-10-27(19-22)40-33(44)4-2/h3-20H,1-2,37H2,(H,39,43)(H,40,44)(H2,38,41,42).
What are the key properties of N-[3-[6-amino-5-[2-amino-7-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]naphthalen-2-yl]phenyl]prop-2-enamide?
N-[3-[6-amino-5-[2-amino-7-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]naphthalen-2-yl]phenyl]prop-2-enamide has a molecular weight of 576.66 g/mol, XLogP of 7.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-[2-amino-7-[3-(prop-2-enoylamino)phenyl]quinazolin-4-yl]naphthalen-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166915143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).