About (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
(2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (PubChem CID 126715367) has the molecular formula C28H37N9O2
and a molecular weight of 531.67 g/mol. Its IUPAC name is (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.
Molecular Properties
| Compound Name | (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide |
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| PubChem CID | 126715367 |
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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 | (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide |
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| SMILES | CCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@@H](CC)N4CCN(C)CC4)cccc23)n1 |
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| InChI | InChI=1S/C28H37N9O2/c1-6-23(37-13-11-35(4)12-14-37)26(38)31-21-10-8-9-19-20(16-29-25(19)21)24-18(3)15-30-28(33-24)32-22-17-36(5)34-27(22)39-7-2/h8-10,15-17,23,29H,6-7,11-14H2,1-5H3,(H,31,38)(H,30,32,33)/t23-/m1/s1 |
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| InChIKey | MFLOYXVMLPUWDM-HSZRJFAPSA-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 |
Analyze (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The IUPAC name of (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (CID 126715367) is (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.
What is the SMILES notation for (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The canonical SMILES for (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is CCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@@H](CC)N4CCN(C)CC4)cccc23)n1.
What is the InChIKey of (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The InChIKey is MFLOYXVMLPUWDM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H37N9O2/c1-6-23(37-13-11-35(4)12-14-37)26(38)31-21-10-8-9-19-20(16-29-25(19)21)24-18(3)15-30-28(33-24)32-22-17-36(5)34-27(22)39-7-2/h8-10,15-17,23,29H,6-7,11-14H2,1-5H3,(H,31,38)(H,30,32,33)/t23-/m1/s1.
What are the key properties of (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
(2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide 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 (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 126715367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).