About 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 172612068) has the molecular formula C22H19ClF3N7O2
and a molecular weight of 505.89 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one |
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| PubChem CID | 172612068 |
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| Molecular Formula | C22H19ClF3N7O2 |
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| Molecular Weight | 505.89 g/mol |
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| Exact Mass | 505.12 |
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| IUPAC Name | 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one |
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| SMILES | Cn1cc([C@H]2CN(c3nc(-c4ccc(Cl)cc4F)c4nc(C(F)F)n(C)c(=O)c4n3)CCO2)cn1 |
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| InChI | InChI=1S/C22H19ClF3N7O2/c1-31-9-11(8-27-31)15-10-33(5-6-35-15)22-29-16(13-4-3-12(23)7-14(13)24)17-18(30-22)21(34)32(2)20(28-17)19(25)26/h3-4,7-9,15,19H,5-6,10H2,1-2H3/t15-/m1/s1 |
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| InChIKey | SRMJJDIKBZNJKF-OAHLLOKOSA-N |
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| XLogP | 3.43 |
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| TPSA | 90.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.89 |
| LogP ≤ 5 | 3.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one (CID 172612068) is 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one is Cn1cc([C@H]2CN(c3nc(-c4ccc(Cl)cc4F)c4nc(C(F)F)n(C)c(=O)c4n3)CCO2)cn1.
What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is SRMJJDIKBZNJKF-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H19ClF3N7O2/c1-31-9-11(8-27-31)15-10-33(5-6-35-15)22-29-16(13-4-3-12(23)7-14(13)24)17-18(30-22)21(34)32(2)20(28-17)19(25)26/h3-4,7-9,15,19H,5-6,10H2,1-2H3/t15-/m1/s1.
What are the key properties of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 505.89 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 172612068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).