About [2-[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethoxy]-2-oxoethyl]azanium
[2-[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethoxy]-2-oxoethyl]azanium (PubChem CID 91899376) has the molecular formula C26H27N6O3+
and a molecular weight of 471.54 g/mol. Its IUPAC name is [2-[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethoxy]-2-oxoethyl]azanium.
Molecular Properties
| Compound Name | [2-[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethoxy]-2-oxoethyl]azanium |
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| PubChem CID | 91899376 |
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| Molecular Formula | C26H27N6O3+ |
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| Molecular Weight | 471.54 g/mol |
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| Exact Mass | 471.21 |
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| IUPAC Name | [2-[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethoxy]-2-oxoethyl]azanium |
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| SMILES | Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](COC(=O)C[NH3+])c2ccccc2)c1 |
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| InChI | InChI=1S/C26H26N6O3/c1-17-14-29-26(30-20-10-6-3-7-11-20)32-24(17)19-12-21(28-15-19)25(34)31-22(16-35-23(33)13-27)18-8-4-2-5-9-18/h2-12,14-15,22,28H,13,16,27H2,1H3,(H,31,34)(H,29,30,32)/p+1/t22-/m1/s1 |
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| InChIKey | JPJCABXBMMNSHT-JOCHJYFZSA-O |
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| XLogP | 2.78 |
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| TPSA | 136.64 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 471.54 |
| LogP ≤ 5 | 2.78 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [2-[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethoxy]-2-oxoethyl]azanium?
The IUPAC name of [2-[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethoxy]-2-oxoethyl]azanium (CID 91899376) is [2-[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethoxy]-2-oxoethyl]azanium.
What is the SMILES notation for [2-[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethoxy]-2-oxoethyl]azanium?
The canonical SMILES for [2-[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethoxy]-2-oxoethyl]azanium is Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)N[C@H](COC(=O)C[NH3+])c2ccccc2)c1.
What is the InChIKey of [2-[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethoxy]-2-oxoethyl]azanium?
The InChIKey is JPJCABXBMMNSHT-JOCHJYFZSA-O. The full InChI is InChI=1S/C26H26N6O3/c1-17-14-29-26(30-20-10-6-3-7-11-20)32-24(17)19-12-21(28-15-19)25(34)31-22(16-35-23(33)13-27)18-8-4-2-5-9-18/h2-12,14-15,22,28H,13,16,27H2,1H3,(H,31,34)(H,29,30,32)/p+1/t22-/m1/s1.
What are the key properties of [2-[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethoxy]-2-oxoethyl]azanium?
[2-[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethoxy]-2-oxoethyl]azanium has a molecular weight of 471.54 g/mol, XLogP of 2.78, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-[[4-(2-anilino-5-methylpyrimidin-4-yl)-1H-pyrrole-2-carbonyl]amino]-2-phenylethoxy]-2-oxoethyl]azanium is sourced from PubChem (CID 91899376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).