About 4-(4-chloro-2-fluorophenyl)-2-[2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one
4-(4-chloro-2-fluorophenyl)-2-[2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one (PubChem CID 168887311) has the molecular formula C23H23ClFN7O3
and a molecular weight of 499.93 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-2-[2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one.
Molecular Properties
| Compound Name | 4-(4-chloro-2-fluorophenyl)-2-[2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one |
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| PubChem CID | 168887311 |
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| Molecular Formula | C23H23ClFN7O3 |
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| Molecular Weight | 499.93 g/mol |
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| Exact Mass | 499.15 |
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| IUPAC Name | 4-(4-chloro-2-fluorophenyl)-2-[2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one |
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| SMILES | COCn1cc(C2CN(c3nc(-c4ccc(Cl)cc4F)c4cnn(C)c(=O)c4n3)CC(C)O2)cn1 |
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| InChI | InChI=1S/C23H23ClFN7O3/c1-13-9-31(11-19(35-13)14-7-27-32(10-14)12-34-3)23-28-20(16-5-4-15(24)6-18(16)25)17-8-26-30(2)22(33)21(17)29-23/h4-8,10,13,19H,9,11-12H2,1-3H3 |
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| InChIKey | RSNQXSYRRXPAJX-UHFFFAOYSA-N |
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| XLogP | 2.95 |
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| TPSA | 100.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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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 | 499.93 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 4-(4-chloro-2-fluorophenyl)-2-[2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-2-[2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one (CID 168887311) is 4-(4-chloro-2-fluorophenyl)-2-[2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-2-[2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-2-[2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one is COCn1cc(C2CN(c3nc(-c4ccc(Cl)cc4F)c4cnn(C)c(=O)c4n3)CC(C)O2)cn1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-2-[2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
The InChIKey is RSNQXSYRRXPAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7O3/c1-13-9-31(11-19(35-13)14-7-27-32(10-14)12-34-3)23-28-20(16-5-4-15(24)6-18(16)25)17-8-26-30(2)22(33)21(17)29-23/h4-8,10,13,19H,9,11-12H2,1-3H3.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-2-[2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one?
4-(4-chloro-2-fluorophenyl)-2-[2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one has a molecular weight of 499.93 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-2-[2-[1-(methoxymethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-7-methylpyrimido[4,5-d]pyridazin-8-one is sourced from PubChem (CID 168887311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).