About methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate
methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate (PubChem CID 58981193) has the molecular formula C29H27N7O3
and a molecular weight of 521.58 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate.
Molecular Properties
| Compound Name | methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate |
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| PubChem CID | 58981193 |
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| Molecular Formula | C29H27N7O3 |
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| Molecular Weight | 521.58 g/mol |
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| Exact Mass | 521.22 |
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| IUPAC Name | methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate |
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| SMILES | CNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4ccccn4)C(=O)OC)ccc3[nH]2)n1 |
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| InChI | InChI=1S/C29H27N7O3/c1-30-29-32-15-13-23(35-29)24-17-20-16-19(11-12-22(20)33-24)27(37)34-25(28(38)39-2)18-36(21-8-4-3-5-9-21)26-10-6-7-14-31-26/h3-17,25,33H,18H2,1-2H3,(H,34,37)(H,30,32,35)/t25-/m0/s1 |
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| InChIKey | BHWJZFUTTXRWPE-VWLOTQADSA-N |
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| XLogP | 4.17 |
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| TPSA | 125.13 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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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 | 521.58 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate?
The IUPAC name of methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate (CID 58981193) is methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate is CNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4ccccn4)C(=O)OC)ccc3[nH]2)n1.
What is the InChIKey of methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate?
The InChIKey is BHWJZFUTTXRWPE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27N7O3/c1-30-29-32-15-13-23(35-29)24-17-20-16-19(11-12-22(20)33-24)27(37)34-25(28(38)39-2)18-36(21-8-4-3-5-9-21)26-10-6-7-14-31-26/h3-17,25,33H,18H2,1-2H3,(H,34,37)(H,30,32,35)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate?
methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate has a molecular weight of 521.58 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate is sourced from PubChem (CID 58981193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).