About N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(4-fluoro-3-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(4-fluoro-3-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide (PubChem CID 175501753) has the molecular formula C27H27ClFN7O3
and a molecular weight of 552.01 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(4-fluoro-3-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(4-fluoro-3-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide |
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| PubChem CID | 175501753 |
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| Molecular Formula | C27H27ClFN7O3 |
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| Molecular Weight | 552.01 g/mol |
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| Exact Mass | 551.18 |
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| IUPAC Name | N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(4-fluoro-3-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide |
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| SMILES | Cc1cnc(Nc2ccc(F)c(C3CNCCO3)c2)nc1-n1cnc(C(=O)NC(CO)c2cccc(Cl)c2)c1 |
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| InChI | InChI=1S/C27H27ClFN7O3/c1-16-11-31-27(33-19-5-6-21(29)20(10-19)24-12-30-7-8-39-24)35-25(16)36-13-22(32-15-36)26(38)34-23(14-37)17-3-2-4-18(28)9-17/h2-6,9-11,13,15,23-24,30,37H,7-8,12,14H2,1H3,(H,34,38)(H,31,33,35) |
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| InChIKey | UNZAWNWKRVAYDN-UHFFFAOYSA-N |
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| XLogP | 3.63 |
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| TPSA | 126.22 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.01 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(4-fluoro-3-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(4-fluoro-3-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide (CID 175501753) is N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(4-fluoro-3-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(4-fluoro-3-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(4-fluoro-3-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide is Cc1cnc(Nc2ccc(F)c(C3CNCCO3)c2)nc1-n1cnc(C(=O)NC(CO)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(4-fluoro-3-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
The InChIKey is UNZAWNWKRVAYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN7O3/c1-16-11-31-27(33-19-5-6-21(29)20(10-19)24-12-30-7-8-39-24)35-25(16)36-13-22(32-15-36)26(38)34-23(14-37)17-3-2-4-18(28)9-17/h2-6,9-11,13,15,23-24,30,37H,7-8,12,14H2,1H3,(H,34,38)(H,31,33,35).
What are the key properties of N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(4-fluoro-3-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide?
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(4-fluoro-3-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide has a molecular weight of 552.01 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(4-fluoro-3-morpholin-2-ylanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide is sourced from PubChem (CID 175501753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).