About 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]urea
1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 68523323) has the molecular formula C32H37FN8O3
and a molecular weight of 600.70 g/mol. Its IUPAC name is 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]urea.
Molecular Properties
| Compound Name | 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]urea |
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| PubChem CID | 68523323 |
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| Molecular Formula | C32H37FN8O3 |
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| Molecular Weight | 600.70 g/mol |
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| Exact Mass | 600.30 |
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| IUPAC Name | 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]urea |
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| SMILES | CCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccn(CC)c5n4)c(F)c3)cc2)CC1 |
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| InChI | InChI=1S/C32H37FN8O3/c1-3-38-13-15-41(16-14-38)31(42)22-5-7-23(8-6-22)34-32(43)35-24-9-10-25(27(33)21-24)28-36-29-26(11-12-39(29)4-2)30(37-28)40-17-19-44-20-18-40/h5-12,21H,3-4,13-20H2,1-2H3,(H2,34,35,43) |
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| InChIKey | PRCJLZBPOGWFOD-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 107.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 600.70 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]urea (CID 68523323) is 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]urea is CCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ccn(CC)c5n4)c(F)c3)cc2)CC1.
What is the InChIKey of 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is PRCJLZBPOGWFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O3/c1-3-38-13-15-41(16-14-38)31(42)22-5-7-23(8-6-22)34-32(43)35-24-9-10-25(27(33)21-24)28-36-29-26(11-12-39(29)4-2)30(37-28)40-17-19-44-20-18-40/h5-12,21H,3-4,13-20H2,1-2H3,(H2,34,35,43).
What are the key properties of 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]urea?
1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 600.70 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 68523323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).