About N-[4-[[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
N-[4-[[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide (PubChem CID 67517110) has the molecular formula C30H28FN9O3
and a molecular weight of 581.61 g/mol. Its IUPAC name is N-[4-[[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[4-[[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide |
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| PubChem CID | 67517110 |
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| Molecular Formula | C30H28FN9O3 |
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| Molecular Weight | 581.61 g/mol |
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| Exact Mass | 581.23 |
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| IUPAC Name | N-[4-[[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide |
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| SMILES | CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cnn(C)c5)cc4n3)c(F)c2)cc1 |
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| InChI | InChI=1S/C30H28FN9O3/c1-18(41)34-21-3-5-22(6-4-21)35-30(42)36-23-7-8-24(25(31)14-23)28-37-26-13-19(20-16-33-39(2)17-20)15-32-27(26)29(38-28)40-9-11-43-12-10-40/h3-8,13-17H,9-12H2,1-2H3,(H,34,41)(H2,35,36,42) |
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| InChIKey | RGOWQIXGRDOZIA-UHFFFAOYSA-N |
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| XLogP | 4.67 |
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| TPSA | 139.19 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 581.61 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze N-[4-[[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide?
The IUPAC name of N-[4-[[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide (CID 67517110) is N-[4-[[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide is CC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5cnn(C)c5)cc4n3)c(F)c2)cc1.
What is the InChIKey of N-[4-[[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide?
The InChIKey is RGOWQIXGRDOZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN9O3/c1-18(41)34-21-3-5-22(6-4-21)35-30(42)36-23-7-8-24(25(31)14-23)28-37-26-13-19(20-16-33-39(2)17-20)15-32-27(26)29(38-28)40-9-11-43-12-10-40/h3-8,13-17H,9-12H2,1-2H3,(H,34,41)(H2,35,36,42).
What are the key properties of N-[4-[[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide?
N-[4-[[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide has a molecular weight of 581.61 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-fluoro-4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide is sourced from PubChem (CID 67517110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).