About 2-[(1S)-1-[[6-amino-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
2-[(1S)-1-[[6-amino-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one (PubChem CID 90232773) has the molecular formula C26H17ClF2N8O
and a molecular weight of 530.93 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one.
Molecular Properties
| Compound Name | 2-[(1S)-1-[[6-amino-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one |
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| PubChem CID | 90232773 |
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| Molecular Formula | C26H17ClF2N8O |
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| Molecular Weight | 530.93 g/mol |
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| Exact Mass | 530.12 |
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| IUPAC Name | 2-[(1S)-1-[[6-amino-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one |
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| SMILES | C[C@H](Nc1ncnc(N)c1C#Cc1ncccn1)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1 |
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| InChI | InChI=1S/C26H17ClF2N8O/c1-14(35-24-18(23(30)33-13-34-24)6-7-21-31-8-3-9-32-21)25-36-20-5-2-4-19(27)22(20)26(38)37(25)17-11-15(28)10-16(29)12-17/h2-5,8-14H,1H3,(H3,30,33,34,35)/t14-/m0/s1 |
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| InChIKey | CJXXAMOBBOCQJL-AWEZNQCLSA-N |
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| XLogP | 4.05 |
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| TPSA | 124.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.93 |
| LogP ≤ 5 | 4.05 |
| 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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Analyze 2-[(1S)-1-[[6-amino-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
The IUPAC name of 2-[(1S)-1-[[6-amino-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one (CID 90232773) is 2-[(1S)-1-[[6-amino-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-[[6-amino-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one is C[C@H](Nc1ncnc(N)c1C#Cc1ncccn1)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(1S)-1-[[6-amino-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
The InChIKey is CJXXAMOBBOCQJL-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H17ClF2N8O/c1-14(35-24-18(23(30)33-13-34-24)6-7-21-31-8-3-9-32-21)25-36-20-5-2-4-19(27)22(20)26(38)37(25)17-11-15(28)10-16(29)12-17/h2-5,8-14H,1H3,(H3,30,33,34,35)/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-amino-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?
2-[(1S)-1-[[6-amino-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one has a molecular weight of 530.93 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[6-amino-5-(2-pyrimidin-2-ylethynyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one is sourced from PubChem (CID 90232773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).