About 2-[[5-chloro-2-[[2-methyl-3-(morpholine-4-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
2-[[5-chloro-2-[[2-methyl-3-(morpholine-4-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 154640735) has the molecular formula C26H26ClN7O3
and a molecular weight of 519.99 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[2-methyl-3-(morpholine-4-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
Molecular Properties
| Compound Name | 2-[[5-chloro-2-[[2-methyl-3-(morpholine-4-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide |
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| PubChem CID | 154640735 |
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| Molecular Formula | C26H26ClN7O3 |
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| Molecular Weight | 519.99 g/mol |
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| Exact Mass | 519.18 |
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| IUPAC Name | 2-[[5-chloro-2-[[2-methyl-3-(morpholine-4-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide |
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| SMILES | CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCOCC4)c(C)[nH]c3c2)ncc1Cl |
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| InChI | InChI=1S/C26H26ClN7O3/c1-15-22(25(36)34-9-11-37-12-10-34)17-8-7-16(13-21(17)30-15)31-26-29-14-19(27)23(33-26)32-20-6-4-3-5-18(20)24(35)28-2/h3-8,13-14,30H,9-12H2,1-2H3,(H,28,35)(H2,29,31,32,33) |
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| InChIKey | TYUOWFNNDUWROL-UHFFFAOYSA-N |
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| XLogP | 4.24 |
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| TPSA | 124.27 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 519.99 |
| LogP ≤ 5 | 4.24 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-chloro-2-[[2-methyl-3-(morpholine-4-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[[2-methyl-3-(morpholine-4-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 154640735) is 2-[[5-chloro-2-[[2-methyl-3-(morpholine-4-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[[2-methyl-3-(morpholine-4-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[[2-methyl-3-(morpholine-4-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCOCC4)c(C)[nH]c3c2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[[2-methyl-3-(morpholine-4-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is TYUOWFNNDUWROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O3/c1-15-22(25(36)34-9-11-37-12-10-34)17-8-7-16(13-21(17)30-15)31-26-29-14-19(27)23(33-26)32-20-6-4-3-5-18(20)24(35)28-2/h3-8,13-14,30H,9-12H2,1-2H3,(H,28,35)(H2,29,31,32,33).
What are the key properties of 2-[[5-chloro-2-[[2-methyl-3-(morpholine-4-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[[2-methyl-3-(morpholine-4-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 519.99 g/mol, XLogP of 4.24, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[2-methyl-3-(morpholine-4-carbonyl)-1H-indol-6-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 154640735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).