About (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide
(2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide (PubChem CID 126715372) has the molecular formula C27H34FN9O2
and a molecular weight of 535.63 g/mol. Its IUPAC name is (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide.
Molecular Properties
| Compound Name | (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide |
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| PubChem CID | 126715372 |
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| Molecular Formula | C27H34FN9O2 |
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| Molecular Weight | 535.63 g/mol |
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| Exact Mass | 535.28 |
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| IUPAC Name | (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide |
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| SMILES | CCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(CC)CC4)cccc23)n1 |
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| InChI | InChI=1S/C27H34FN9O2/c1-5-36-10-12-37(13-11-36)17(3)25(38)31-21-9-7-8-18-19(14-29-24(18)21)23-20(28)15-30-27(33-23)32-22-16-35(4)34-26(22)39-6-2/h7-9,14-17,29H,5-6,10-13H2,1-4H3,(H,31,38)(H,30,32,33)/t17-/m1/s1 |
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| InChIKey | ILENBJYJIMEMLK-QGZVFWFLSA-N |
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| XLogP | 3.60 |
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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 | 535.63 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide 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-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide?
The IUPAC name of (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide (CID 126715372) is (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide?
The canonical SMILES for (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide is CCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(CC)CC4)cccc23)n1.
What is the InChIKey of (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide?
The InChIKey is ILENBJYJIMEMLK-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H34FN9O2/c1-5-36-10-12-37(13-11-36)17(3)25(38)31-21-9-7-8-18-19(14-29-24(18)21)23-20(28)15-30-27(33-23)32-22-16-35(4)34-26(22)39-6-2/h7-9,14-17,29H,5-6,10-13H2,1-4H3,(H,31,38)(H,30,32,33)/t17-/m1/s1.
What are the key properties of (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide?
(2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide has a molecular weight of 535.63 g/mol, XLogP of 3.60, 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-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide is sourced from PubChem (CID 126715372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).