About 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139346149) has the molecular formula C21H16Cl2FN7O2
and a molecular weight of 488.31 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 139346149 |
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| Molecular Formula | C21H16Cl2FN7O2 |
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| Molecular Weight | 488.31 g/mol |
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| Exact Mass | 487.07 |
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| IUPAC Name | 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1 |
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| InChI | InChI=1S/C21H16Cl2FN7O2/c1-2-16(32)30-3-5-31(6-4-30)20-11-7-15(22)28-21(18(11)25-10-26-20)33-19-12-9-27-29-14(12)8-13(24)17(19)23/h2,7-10H,1,3-6H2,(H,27,29) |
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| InChIKey | KPOQWUOCQXXQDC-UHFFFAOYSA-N |
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| XLogP | 3.97 |
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| TPSA | 100.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 488.31 |
| LogP ≤ 5 | 3.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139346149) is 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KPOQWUOCQXXQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN7O2/c1-2-16(32)30-3-5-31(6-4-30)20-11-7-15(22)28-21(18(11)25-10-26-20)33-19-12-9-27-29-14(12)8-13(24)17(19)23/h2,7-10H,1,3-6H2,(H,27,29).
What are the key properties of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 488.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139346149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).