About N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]ethyl]acetamide
N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]ethyl]acetamide (PubChem CID 156771150) has the molecular formula C32H27ClN6O3
and a molecular weight of 579.06 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]ethyl]acetamide.
Molecular Properties
| Compound Name | N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]ethyl]acetamide |
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| PubChem CID | 156771150 |
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| Molecular Formula | C32H27ClN6O3 |
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| Molecular Weight | 579.06 g/mol |
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| Exact Mass | 578.18 |
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| IUPAC Name | N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]ethyl]acetamide |
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| SMILES | CC(=O)NCCNCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cncc(C#N)c1 |
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| InChI | InChI=1S/C32H27ClN6O3/c1-21(40)37-11-10-35-18-25-13-28(33)30(14-29(25)41-19-23-12-22(15-34)16-36-17-23)42-32-27-9-5-8-26(31(27)38-20-39-32)24-6-3-2-4-7-24/h2-9,12-14,16-17,20,35H,10-11,18-19H2,1H3,(H,37,40) |
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| InChIKey | UACOLUCLGILYPW-UHFFFAOYSA-N |
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| XLogP | 5.81 |
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| TPSA | 122.05 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.06 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]ethyl]acetamide (CID 156771150) is N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cncc(C#N)c1.
What is the InChIKey of N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]ethyl]acetamide?
The InChIKey is UACOLUCLGILYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN6O3/c1-21(40)37-11-10-35-18-25-13-28(33)30(14-29(25)41-19-23-12-22(15-34)16-36-17-23)42-32-27-9-5-8-26(31(27)38-20-39-32)24-6-3-2-4-7-24/h2-9,12-14,16-17,20,35H,10-11,18-19H2,1H3,(H,37,40).
What are the key properties of N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]ethyl]acetamide?
N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]ethyl]acetamide has a molecular weight of 579.06 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 156771150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).