About (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 126715366) has the molecular formula C25H30FN9O2
and a molecular weight of 507.57 g/mol. Its IUPAC name is (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.
Molecular Properties
| Compound Name | (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide |
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| PubChem CID | 126715366 |
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| Molecular Formula | C25H30FN9O2 |
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| Molecular Weight | 507.57 g/mol |
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| Exact Mass | 507.25 |
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| IUPAC Name | (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide |
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| SMILES | COc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1 |
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| InChI | InChI=1S/C25H30FN9O2/c1-15(35-10-8-33(2)9-11-35)23(36)29-19-7-5-6-16-17(12-27-22(16)19)21-18(26)13-28-25(31-21)30-20-14-34(3)32-24(20)37-4/h5-7,12-15,27H,8-11H2,1-4H3,(H,29,36)(H,28,30,31)/t15-/m1/s1 |
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| InChIKey | OEONIHQPMGEGIL-OAHLLOKOSA-N |
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| XLogP | 2.82 |
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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 | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.57 |
| LogP ≤ 5 | 2.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (CID 126715366) is (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is COc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1.
What is the InChIKey of (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is OEONIHQPMGEGIL-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H30FN9O2/c1-15(35-10-8-33(2)9-11-35)23(36)29-19-7-5-6-16-17(12-27-22(16)19)21-18(26)13-28-25(31-21)30-20-14-34(3)32-24(20)37-4/h5-7,12-15,27H,8-11H2,1-4H3,(H,29,36)(H,28,30,31)/t15-/m1/s1.
What are the key properties of (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 507.57 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 126715366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).