About 1-[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea
1-[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea (PubChem CID 148724849) has the molecular formula C32H28FN7O3
and a molecular weight of 577.62 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea.
Molecular Properties
| Compound Name | 1-[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea |
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| PubChem CID | 148724849 |
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| Molecular Formula | C32H28FN7O3 |
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| Molecular Weight | 577.62 g/mol |
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| Exact Mass | 577.22 |
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| IUPAC Name | 1-[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea |
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| SMILES | CC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccnc5)cc4n3)c(F)c2)cc1 |
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| InChI | InChI=1S/C32H28FN7O3/c1-20(41)15-21-4-6-24(7-5-21)36-32(42)37-25-8-9-26(27(33)17-25)30-38-28-16-23(22-3-2-10-34-18-22)19-35-29(28)31(39-30)40-11-13-43-14-12-40/h2-10,16-19H,11-15H2,1H3,(H2,36,37,42) |
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| InChIKey | NZUNEFJFLZQNOY-UHFFFAOYSA-N |
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| XLogP | 5.51 |
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| TPSA | 122.23 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 | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.62 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea?
The IUPAC name of 1-[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea (CID 148724849) is 1-[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea?
The canonical SMILES for 1-[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea is CC(=O)Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cccnc5)cc4n3)c(F)c2)cc1.
What is the InChIKey of 1-[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea?
The InChIKey is NZUNEFJFLZQNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN7O3/c1-20(41)15-21-4-6-24(7-5-21)36-32(42)37-25-8-9-26(27(33)17-25)30-38-28-16-23(22-3-2-10-34-18-22)19-35-29(28)31(39-30)40-11-13-43-14-12-40/h2-10,16-19H,11-15H2,1H3,(H2,36,37,42).
What are the key properties of 1-[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea?
1-[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea has a molecular weight of 577.62 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea is sourced from PubChem (CID 148724849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).