About (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid
(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid (PubChem CID 134148218) has the molecular formula C27H24N8O3
and a molecular weight of 508.54 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid |
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| PubChem CID | 134148218 |
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| Molecular Formula | C27H24N8O3 |
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| Molecular Weight | 508.54 g/mol |
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| Exact Mass | 508.20 |
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| IUPAC Name | (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid |
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| SMILES | CNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4ncccn4)C(=O)O)ccc3[nH]2)n1 |
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| InChI | InChI=1S/C27H24N8O3/c1-28-26-29-13-10-21(34-26)22-15-18-14-17(8-9-20(18)32-22)24(36)33-23(25(37)38)16-35(19-6-3-2-4-7-19)27-30-11-5-12-31-27/h2-15,23,32H,16H2,1H3,(H,33,36)(H,37,38)(H,28,29,34)/t23-/m0/s1 |
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| InChIKey | KZOMUJXEAMCVQV-QHCPKHFHSA-N |
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| XLogP | 3.48 |
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| TPSA | 149.02 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.54 |
| LogP ≤ 5 | 3.48 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid?
The IUPAC name of (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid (CID 134148218) is (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid is CNc1nccc(-c2cc3cc(C(=O)N[C@@H](CN(c4ccccc4)c4ncccn4)C(=O)O)ccc3[nH]2)n1.
What is the InChIKey of (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid?
The InChIKey is KZOMUJXEAMCVQV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24N8O3/c1-28-26-29-13-10-21(34-26)22-15-18-14-17(8-9-20(18)32-22)24(36)33-23(25(37)38)16-35(19-6-3-2-4-7-19)27-30-11-5-12-31-27/h2-15,23,32H,16H2,1H3,(H,33,36)(H,37,38)(H,28,29,34)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid?
(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid has a molecular weight of 508.54 g/mol, XLogP of 3.48, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid is sourced from PubChem (CID 134148218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).