About 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 90463396) has the molecular formula C27H30N8O3
and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.
Molecular Properties
| Compound Name | 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide |
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| PubChem CID | 90463396 |
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| Molecular Formula | C27H30N8O3 |
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| Molecular Weight | 514.59 g/mol |
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| Exact Mass | 514.24 |
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| IUPAC Name | 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide |
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| SMILES | Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)n1 |
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| InChI | InChI=1S/C27H30N8O3/c1-17-21(11-19(13-30-17)31-25(37)18-4-5-29-23(10-18)27(2,3)16-28)22-12-24(34-6-8-38-9-7-34)33-26(32-22)35-14-20(36)15-35/h4-5,10-13,20,36H,6-9,14-15H2,1-3H3,(H,31,37) |
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| InChIKey | RBHVBUPFRAIYAH-UHFFFAOYSA-N |
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| XLogP | 2.31 |
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| TPSA | 140.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.59 |
| LogP ≤ 5 | 2.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 90463396) is 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)n1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is RBHVBUPFRAIYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-17-21(11-19(13-30-17)31-25(37)18-4-5-29-23(10-18)27(2,3)16-28)22-12-24(34-6-8-38-9-7-34)33-26(32-22)35-14-20(36)15-35/h4-5,10-13,20,36H,6-9,14-15H2,1-3H3,(H,31,37).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[5-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 90463396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).