About (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one
(E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one (PubChem CID 146250795) has the molecular formula C26H27ClFN7O2
and a molecular weight of 524.00 g/mol. Its IUPAC name is (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one |
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| PubChem CID | 146250795 |
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| Molecular Formula | C26H27ClFN7O2 |
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| Molecular Weight | 524.00 g/mol |
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| Exact Mass | 523.19 |
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| IUPAC Name | (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one |
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| SMILES | CNC/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)c(OC)c23)CC1 |
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| InChI | InChI=1S/C26H27ClFN7O2/c1-15-6-7-17-16(13-32-33-17)19(15)20-22(27)25(37-3)21-24(23(20)28)30-14-31-26(21)35-11-9-34(10-12-35)18(36)5-4-8-29-2/h4-7,13-14,29H,8-12H2,1-3H3,(H,32,33)/b5-4+ |
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| InChIKey | FVRKKXJQCJCBDN-SNAWJCMRSA-N |
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| XLogP | 3.71 |
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| TPSA | 99.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.00 |
| LogP ≤ 5 | 3.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one (CID 146250795) is (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one is CNC/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)c(OC)c23)CC1.
What is the InChIKey of (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one?
The InChIKey is FVRKKXJQCJCBDN-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H27ClFN7O2/c1-15-6-7-17-16(13-32-33-17)19(15)20-22(27)25(37-3)21-24(23(20)28)30-14-31-26(21)35-11-9-34(10-12-35)18(36)5-4-8-29-2/h4-7,13-14,29H,8-12H2,1-3H3,(H,32,33)/b5-4+.
What are the key properties of (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one?
(E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one has a molecular weight of 524.00 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-chloro-8-fluoro-5-methoxy-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(methylamino)but-2-en-1-one is sourced from PubChem (CID 146250795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).