About [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate (PubChem CID 166035893) has the molecular formula C26H26N8O2
and a molecular weight of 482.55 g/mol. Its IUPAC name is [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate.
Molecular Properties
| Compound Name | [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate |
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| PubChem CID | 166035893 |
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| Molecular Formula | C26H26N8O2 |
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| Molecular Weight | 482.55 g/mol |
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| Exact Mass | 482.22 |
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| IUPAC Name | [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate |
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| SMILES | Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(COC(=O)C5CCNC5)cc4)n3)n2)n1 |
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| InChI | InChI=1S/C26H26N8O2/c1-17-3-2-4-21(30-17)24-28-13-10-22(33-24)32-23-11-14-29-26(34-23)31-20-7-5-18(6-8-20)16-36-25(35)19-9-12-27-15-19/h2-8,10-11,13-14,19,27H,9,12,15-16H2,1H3,(H2,28,29,31,32,33,34) |
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| InChIKey | GOYBKRKRWFUXRD-UHFFFAOYSA-N |
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| XLogP | 3.78 |
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| TPSA | 126.84 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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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 | 482.55 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate?
The IUPAC name of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate (CID 166035893) is [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate.
What is the SMILES notation for [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate?
The canonical SMILES for [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(COC(=O)C5CCNC5)cc4)n3)n2)n1.
What is the InChIKey of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate?
The InChIKey is GOYBKRKRWFUXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-17-3-2-4-21(30-17)24-28-13-10-22(33-24)32-23-11-14-29-26(34-23)31-20-7-5-18(6-8-20)16-36-25(35)19-9-12-27-15-19/h2-8,10-11,13-14,19,27H,9,12,15-16H2,1H3,(H2,28,29,31,32,33,34).
What are the key properties of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate?
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate has a molecular weight of 482.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl pyrrolidine-3-carboxylate is sourced from PubChem (CID 166035893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).