About 6-[2-fluoro-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
6-[2-fluoro-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine (PubChem CID 66600059) has the molecular formula C32H36FN5O3
and a molecular weight of 557.67 g/mol. Its IUPAC name is 6-[2-fluoro-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine.
Molecular Properties
| Compound Name | 6-[2-fluoro-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine |
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| PubChem CID | 66600059 |
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| Molecular Formula | C32H36FN5O3 |
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| Molecular Weight | 557.67 g/mol |
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| Exact Mass | 557.28 |
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| IUPAC Name | 6-[2-fluoro-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine |
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| SMILES | COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc(CCN4CCOCC4)cnc3F)nc(C)n2)cc1 |
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| InChI | InChI=1S/C32H36FN5O3/c1-23-35-30(29-18-26(20-34-32(29)33)12-13-37-14-16-41-17-15-37)19-31(36-23)38(21-24-4-8-27(39-2)9-5-24)22-25-6-10-28(40-3)11-7-25/h4-11,18-20H,12-17,21-22H2,1-3H3 |
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| InChIKey | YGUDWCLGOHUSHB-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 72.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.67 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[2-fluoro-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-[2-fluoro-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine (CID 66600059) is 6-[2-fluoro-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[2-fluoro-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-[2-fluoro-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc(CCN4CCOCC4)cnc3F)nc(C)n2)cc1.
What is the InChIKey of 6-[2-fluoro-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
The InChIKey is YGUDWCLGOHUSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-23-35-30(29-18-26(20-34-32(29)33)12-13-37-14-16-41-17-15-37)19-31(36-23)38(21-24-4-8-27(39-2)9-5-24)22-25-6-10-28(40-3)11-7-25/h4-11,18-20H,12-17,21-22H2,1-3H3.
What are the key properties of 6-[2-fluoro-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine?
6-[2-fluoro-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine has a molecular weight of 557.67 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-5-(2-morpholin-4-ylethyl)-3-pyridinyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 66600059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).