About 2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (PubChem CID 90236763) has the molecular formula C29H22ClN7O2
and a molecular weight of 536.00 g/mol. Its IUPAC name is 2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.
Molecular Properties
| Compound Name | 2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one |
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| PubChem CID | 90236763 |
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| Molecular Formula | C29H22ClN7O2 |
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| Molecular Weight | 536.00 g/mol |
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| Exact Mass | 535.15 |
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| IUPAC Name | 2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one |
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| SMILES | CC(=O)c1cccnc1C#Cc1c(N)ncnc1NCCc1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 |
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| InChI | InChI=1S/C29H22ClN7O2/c1-18(38)20-9-6-15-32-23(20)13-12-21-27(31)34-17-35-28(21)33-16-14-25-36-24-11-5-10-22(30)26(24)29(39)37(25)19-7-3-2-4-8-19/h2-11,15,17H,14,16H2,1H3,(H3,31,33,34,35) |
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| InChIKey | DSUCSFYFSQCFHR-UHFFFAOYSA-N |
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| XLogP | 4.06 |
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| TPSA | 128.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.00 |
| LogP ≤ 5 | 4.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (CID 90236763) is 2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is CC(=O)c1cccnc1C#Cc1c(N)ncnc1NCCc1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The InChIKey is DSUCSFYFSQCFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN7O2/c1-18(38)20-9-6-15-32-23(20)13-12-21-27(31)34-17-35-28(21)33-16-14-25-36-24-11-5-10-22(30)26(24)29(39)37(25)19-7-3-2-4-8-19/h2-11,15,17H,14,16H2,1H3,(H3,31,33,34,35).
What are the key properties of 2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one has a molecular weight of 536.00 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[2-(3-acetyl-2-pyridinyl)ethynyl]-6-aminopyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is sourced from PubChem (CID 90236763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).