About 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 146624921) has the molecular formula C22H17ClF6N6O
and a molecular weight of 530.86 g/mol. Its IUPAC name is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 146624921 |
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| Molecular Formula | C22H17ClF6N6O |
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| Molecular Weight | 530.86 g/mol |
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| Exact Mass | 530.11 |
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| IUPAC Name | 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1C(F)(F)F |
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| InChI | InChI=1S/C22H17ClF6N6O/c1-2-18(36)35-6-5-34(9-16(35)22(27,28)29)20-12-7-14(23)11(8-15(12)31-10-32-20)19-13(21(24,25)26)3-4-17(30)33-19/h2-4,7-8,10,16H,1,5-6,9H2,(H2,30,33) |
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| InChIKey | WOGAHPOUZMCYIJ-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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| TPSA | 88.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.86 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one (CID 146624921) is 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1C(F)(F)F.
What is the InChIKey of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WOGAHPOUZMCYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF6N6O/c1-2-18(36)35-6-5-34(9-16(35)22(27,28)29)20-12-7-14(23)11(8-15(12)31-10-32-20)19-13(21(24,25)26)3-4-17(30)33-19/h2-4,7-8,10,16H,1,5-6,9H2,(H2,30,33).
What are the key properties of 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 530.86 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).