About 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate
2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate (PubChem CID 171661146) has the molecular formula C22H32N8O3
and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate.
Molecular Properties
| Compound Name | 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate |
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| PubChem CID | 171661146 |
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| Molecular Formula | C22H32N8O3 |
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| Molecular Weight | 456.55 g/mol |
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| Exact Mass | 456.26 |
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| IUPAC Name | 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate |
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| SMILES | CN1CCC(n2cc(-c3nc(N)ncc3C#N)cn2)CC1.CNC(=O)OC1CCCC(O)C1 |
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| InChI | InChI=1S/C14H17N7.C8H15NO3/c1-20-4-2-12(3-5-20)21-9-11(8-18-21)13-10(6-15)7-17-14(16)19-13;1-9-8(11)12-7-4-2-3-6(10)5-7/h7-9,12H,2-5H2,1H3,(H2,16,17,19);6-7,10H,2-5H2,1H3,(H,9,11) |
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| InChIKey | WPQMZNFNYMLPOY-UHFFFAOYSA-N |
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| XLogP | 1.71 |
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| TPSA | 155.21 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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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 | 456.55 |
| LogP ≤ 5 | 1.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate?
The IUPAC name of 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate (CID 171661146) is 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate.
What is the SMILES notation for 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate?
The canonical SMILES for 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate is CN1CCC(n2cc(-c3nc(N)ncc3C#N)cn2)CC1.CNC(=O)OC1CCCC(O)C1.
What is the InChIKey of 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate?
The InChIKey is WPQMZNFNYMLPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7.C8H15NO3/c1-20-4-2-12(3-5-20)21-9-11(8-18-21)13-10(6-15)7-17-14(16)19-13;1-9-8(11)12-7-4-2-3-6(10)5-7/h7-9,12H,2-5H2,1H3,(H2,16,17,19);6-7,10H,2-5H2,1H3,(H,9,11).
What are the key properties of 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate?
2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate has a molecular weight of 456.55 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidine-5-carbonitrile;(3-hydroxycyclohexyl) N-methylcarbamate is sourced from PubChem (CID 171661146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).