About N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 54760942) has the molecular formula C20H25N11O2
and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide |
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| PubChem CID | 54760942 |
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| Molecular Formula | C20H25N11O2 |
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| Molecular Weight | 451.50 g/mol |
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| Exact Mass | 451.22 |
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| IUPAC Name | N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide |
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| SMILES | CNC(=O)c1c(NC(=O)c2nc(N3CCN(C)CC3)cnc2Nc2cncnc2)cnn1C |
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| InChI | InChI=1S/C20H25N11O2/c1-21-20(33)17-14(10-25-30(17)3)27-19(32)16-18(26-13-8-22-12-23-9-13)24-11-15(28-16)31-6-4-29(2)5-7-31/h8-12H,4-7H2,1-3H3,(H,21,33)(H,24,26)(H,27,32) |
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| InChIKey | AAQKHBVPOQJDPA-UHFFFAOYSA-N |
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| XLogP | 0.11 |
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| TPSA | 146.09 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 451.50 |
| LogP ≤ 5 | 0.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 54760942) is N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CNC(=O)c1c(NC(=O)c2nc(N3CCN(C)CC3)cnc2Nc2cncnc2)cnn1C.
What is the InChIKey of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is AAQKHBVPOQJDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N11O2/c1-21-20(33)17-14(10-25-30(17)3)27-19(32)16-18(26-13-8-22-12-23-9-13)24-11-15(28-16)31-6-4-29(2)5-7-31/h8-12H,4-7H2,1-3H3,(H,21,33)(H,24,26)(H,27,32).
What are the key properties of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 54760942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).