About 3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide
3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118114795) has the molecular formula C23H32N8O3
and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | 3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide |
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| PubChem CID | 118114795 |
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| Molecular Formula | C23H32N8O3 |
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| Molecular Weight | 468.56 g/mol |
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| Exact Mass | 468.26 |
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| IUPAC Name | 3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide |
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| SMILES | CN(C)C(=O)NC1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C(C)(C)C(N)=O)cc3)n2)C1 |
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| InChI | InChI=1S/C23H32N8O3/c1-23(2,21(25)33)14-7-9-15(10-8-14)27-20-18(19(24)32)26-12-17(29-20)31-11-5-6-16(13-31)28-22(34)30(3)4/h7-10,12,16H,5-6,11,13H2,1-4H3,(H2,24,32)(H2,25,33)(H,27,29)(H,28,34) |
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| InChIKey | QRKUCAAHJDALJN-UHFFFAOYSA-N |
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| XLogP | 1.32 |
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| TPSA | 159.57 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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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 | 468.56 |
| LogP ≤ 5 | 1.32 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide (CID 118114795) is 3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide is CN(C)C(=O)NC1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C(C)(C)C(N)=O)cc3)n2)C1.
What is the InChIKey of 3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is QRKUCAAHJDALJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O3/c1-23(2,21(25)33)14-7-9-15(10-8-14)27-20-18(19(24)32)26-12-17(29-20)31-11-5-6-16(13-31)28-22(34)30(3)4/h7-10,12,16H,5-6,11,13H2,1-4H3,(H2,24,32)(H2,25,33)(H,27,29)(H,28,34).
What are the key properties of 3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 1.32, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-amino-2-methyl-1-oxopropan-2-yl)anilino]-5-[3-(dimethylcarbamoylamino)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118114795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).