About 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide
2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (PubChem CID 130299909) has the molecular formula C28H28ClFN6O3
and a molecular weight of 551.02 g/mol. Its IUPAC name is 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.
Molecular Properties
| Compound Name | 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide |
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| PubChem CID | 130299909 |
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| Molecular Formula | C28H28ClFN6O3 |
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| Molecular Weight | 551.02 g/mol |
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| Exact Mass | 550.19 |
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| IUPAC Name | 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide |
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| SMILES | CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Nc3cncnc3)cc12 |
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| InChI | InChI=1S/C28H28ClFN6O3/c1-17(2)36(14-26(38)33-10-19-5-4-6-24(29)28(19)30)27(39)15-35-13-23(18(3)37)22-9-20(7-8-25(22)35)34-21-11-31-16-32-12-21/h4-9,11-13,16-17,34H,10,14-15H2,1-3H3,(H,33,38) |
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| InChIKey | QEXRWDIHXCAAHK-UHFFFAOYSA-N |
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| XLogP | 4.72 |
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| TPSA | 109.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 551.02 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide (CID 130299909) is 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
The InChIKey is QEXRWDIHXCAAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O3/c1-17(2)36(14-26(38)33-10-19-5-4-6-24(29)28(19)30)27(39)15-35-13-23(18(3)37)22-9-20(7-8-25(22)35)34-21-11-31-16-32-12-21/h4-9,11-13,16-17,34H,10,14-15H2,1-3H3,(H,33,38).
What are the key properties of 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide?
2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide has a molecular weight of 551.02 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 130299909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).