About 2-[(1S)-1-[[6-amino-5-[2-[3-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one
2-[(1S)-1-[[6-amino-5-[2-[3-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (PubChem CID 90232875) has the molecular formula C28H19ClF3N7O
and a molecular weight of 561.96 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[2-[3-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.
Molecular Properties
| Compound Name | 2-[(1S)-1-[[6-amino-5-[2-[3-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one |
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| PubChem CID | 90232875 |
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| Molecular Formula | C28H19ClF3N7O |
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| Molecular Weight | 561.96 g/mol |
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| Exact Mass | 561.13 |
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| IUPAC Name | 2-[(1S)-1-[[6-amino-5-[2-[3-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one |
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| SMILES | C[C@H](Nc1ncnc(N)c1C#Cc1ncccc1C(F)(F)F)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1 |
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| InChI | InChI=1S/C28H19ClF3N7O/c1-16(26-38-22-11-5-10-20(29)23(22)27(40)39(26)17-7-3-2-4-8-17)37-25-18(24(33)35-15-36-25)12-13-21-19(28(30,31)32)9-6-14-34-21/h2-11,14-16H,1H3,(H3,33,35,36,37)/t16-/m0/s1 |
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| InChIKey | PBNDIOMCTPLITR-INIZCTEOSA-N |
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| XLogP | 5.40 |
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| TPSA | 111.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.96 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[(1S)-1-[[6-amino-5-[2-[3-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-[2-[3-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one (CID 90232875) is 2-[(1S)-1-[[6-amino-5-[2-[3-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-[2-[3-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-[2-[3-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is C[C@H](Nc1ncnc(N)c1C#Cc1ncccc1C(F)(F)F)c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-[2-[3-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
The InChIKey is PBNDIOMCTPLITR-INIZCTEOSA-N. The full InChI is InChI=1S/C28H19ClF3N7O/c1-16(26-38-22-11-5-10-20(29)23(22)27(40)39(26)17-7-3-2-4-8-17)37-25-18(24(33)35-15-36-25)12-13-21-19(28(30,31)32)9-6-14-34-21/h2-11,14-16H,1H3,(H3,33,35,36,37)/t16-/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-[2-[3-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one?
2-[(1S)-1-[[6-amino-5-[2-[3-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one has a molecular weight of 561.96 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[6-amino-5-[2-[3-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-phenylquinazolin-4-one is sourced from PubChem (CID 90232875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).