About N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide
N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 162699491) has the molecular formula C33H31N5O3
and a molecular weight of 545.64 g/mol. Its IUPAC name is N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide |
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| PubChem CID | 162699491 |
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| Molecular Formula | C33H31N5O3 |
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| Molecular Weight | 545.64 g/mol |
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| Exact Mass | 545.24 |
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| IUPAC Name | N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide |
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| SMILES | C=CC(=O)N(CC)c1cccc(Nc2ncc3cc(-c4c(C)ccnc4OCc4ccc(OC)cc4)ccc3n2)c1 |
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| InChI | InChI=1S/C33H31N5O3/c1-5-30(39)38(6-2)27-9-7-8-26(19-27)36-33-35-20-25-18-24(12-15-29(25)37-33)31-22(3)16-17-34-32(31)41-21-23-10-13-28(40-4)14-11-23/h5,7-20H,1,6,21H2,2-4H3,(H,35,36,37) |
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| InChIKey | XSWHYFPTSDLTAQ-UHFFFAOYSA-N |
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| XLogP | 6.87 |
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| TPSA | 89.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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 | 545.64 |
| LogP ≤ 5 | 6.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide (CID 162699491) is N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)N(CC)c1cccc(Nc2ncc3cc(-c4c(C)ccnc4OCc4ccc(OC)cc4)ccc3n2)c1.
What is the InChIKey of N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is XSWHYFPTSDLTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-5-30(39)38(6-2)27-9-7-8-26(19-27)36-33-35-20-25-18-24(12-15-29(25)37-33)31-22(3)16-17-34-32(31)41-21-23-10-13-28(40-4)14-11-23/h5,7-20H,1,6,21H2,2-4H3,(H,35,36,37).
What are the key properties of N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide?
N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 545.64 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[[6-[2-[(4-methoxyphenyl)methoxy]-4-methyl-3-pyridinyl]quinazolin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162699491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).