About 6-(4-cyclopropylimidazol-1-yl)-7-(3-fluoropropoxy)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]quinazolin-4-one
6-(4-cyclopropylimidazol-1-yl)-7-(3-fluoropropoxy)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]quinazolin-4-one (PubChem CID 157360070) has the molecular formula C28H28FN7O2
and a molecular weight of 513.58 g/mol. Its IUPAC name is 6-(4-cyclopropylimidazol-1-yl)-7-(3-fluoropropoxy)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]quinazolin-4-one.
Molecular Properties
| Compound Name | 6-(4-cyclopropylimidazol-1-yl)-7-(3-fluoropropoxy)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]quinazolin-4-one |
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| PubChem CID | 157360070 |
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| Molecular Formula | C28H28FN7O2 |
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| Molecular Weight | 513.58 g/mol |
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| Exact Mass | 513.23 |
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| IUPAC Name | 6-(4-cyclopropylimidazol-1-yl)-7-(3-fluoropropoxy)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]quinazolin-4-one |
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| SMILES | CC(C)n1ccnc1-c1cccc(-n2cnc3cc(OCCCF)c(-n4cnc(C5CC5)c4)cc3c2=O)n1 |
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| InChI | InChI=1S/C28H28FN7O2/c1-18(2)35-11-10-30-27(35)21-5-3-6-26(33-21)36-17-32-22-14-25(38-12-4-9-29)24(13-20(22)28(36)37)34-15-23(31-16-34)19-7-8-19/h3,5-6,10-11,13-19H,4,7-9,12H2,1-2H3 |
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| InChIKey | QRJTYEWHJBYNLW-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 92.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 513.58 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(4-cyclopropylimidazol-1-yl)-7-(3-fluoropropoxy)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]quinazolin-4-one?
The IUPAC name of 6-(4-cyclopropylimidazol-1-yl)-7-(3-fluoropropoxy)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]quinazolin-4-one (CID 157360070) is 6-(4-cyclopropylimidazol-1-yl)-7-(3-fluoropropoxy)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]quinazolin-4-one.
What is the SMILES notation for 6-(4-cyclopropylimidazol-1-yl)-7-(3-fluoropropoxy)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]quinazolin-4-one?
The canonical SMILES for 6-(4-cyclopropylimidazol-1-yl)-7-(3-fluoropropoxy)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]quinazolin-4-one is CC(C)n1ccnc1-c1cccc(-n2cnc3cc(OCCCF)c(-n4cnc(C5CC5)c4)cc3c2=O)n1.
What is the InChIKey of 6-(4-cyclopropylimidazol-1-yl)-7-(3-fluoropropoxy)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]quinazolin-4-one?
The InChIKey is QRJTYEWHJBYNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-18(2)35-11-10-30-27(35)21-5-3-6-26(33-21)36-17-32-22-14-25(38-12-4-9-29)24(13-20(22)28(36)37)34-15-23(31-16-34)19-7-8-19/h3,5-6,10-11,13-19H,4,7-9,12H2,1-2H3.
What are the key properties of 6-(4-cyclopropylimidazol-1-yl)-7-(3-fluoropropoxy)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]quinazolin-4-one?
6-(4-cyclopropylimidazol-1-yl)-7-(3-fluoropropoxy)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]quinazolin-4-one has a molecular weight of 513.58 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropylimidazol-1-yl)-7-(3-fluoropropoxy)-3-[6-(1-propan-2-ylimidazol-2-yl)-2-pyridinyl]quinazolin-4-one is sourced from PubChem (CID 157360070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).