About N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide
N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide (PubChem CID 140779907) has the molecular formula C28H37N9O2
and a molecular weight of 531.67 g/mol. Its IUPAC name is N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide.
Molecular Properties
| Compound Name | N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide |
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| PubChem CID | 140779907 |
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| Molecular Formula | C28H37N9O2 |
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| Molecular Weight | 531.67 g/mol |
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| Exact Mass | 531.31 |
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| IUPAC Name | N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide |
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| SMILES | CCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)C(C)N4CCN(CC)CC4)cccc23)n1 |
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| InChI | InChI=1S/C28H37N9O2/c1-6-36-11-13-37(14-12-36)19(4)26(38)31-22-10-8-9-20-21(16-29-25(20)22)24-18(3)15-30-28(33-24)32-23-17-35(5)34-27(23)39-7-2/h8-10,15-17,19,29H,6-7,11-14H2,1-5H3,(H,31,38)(H,30,32,33) |
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| InChIKey | WXQSNMJYETXXOU-UHFFFAOYSA-N |
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| XLogP | 3.77 |
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| TPSA | 116.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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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 | 531.67 |
| LogP ≤ 5 | 3.77 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide?
The IUPAC name of N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide (CID 140779907) is N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide is CCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)C(C)N4CCN(CC)CC4)cccc23)n1.
What is the InChIKey of N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide?
The InChIKey is WXQSNMJYETXXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O2/c1-6-36-11-13-37(14-12-36)19(4)26(38)31-22-10-8-9-20-21(16-29-25(20)22)24-18(3)15-30-28(33-24)32-23-17-35(5)34-27(23)39-7-2/h8-10,15-17,19,29H,6-7,11-14H2,1-5H3,(H,31,38)(H,30,32,33).
What are the key properties of N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide?
N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide has a molecular weight of 531.67 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide is sourced from PubChem (CID 140779907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).