About tert-butyl N-[[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]methyl]carbamate
tert-butyl N-[[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]methyl]carbamate (PubChem CID 122596893) has the molecular formula C28H42N8O2
and a molecular weight of 522.70 g/mol. Its IUPAC name is tert-butyl N-[[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]methyl]carbamate |
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| PubChem CID | 122596893 |
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| Molecular Formula | C28H42N8O2 |
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| Molecular Weight | 522.70 g/mol |
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| Exact Mass | 522.34 |
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| IUPAC Name | tert-butyl N-[[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]methyl]carbamate |
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| SMILES | CC(C)n1cnc2c(Nc3cccc(CNC(=O)OC(C)(C)C)c3)nc(NC3CCC(N(C)C)CC3)nc21 |
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| InChI | InChI=1S/C28H42N8O2/c1-18(2)36-17-30-23-24(31-21-10-8-9-19(15-21)16-29-27(37)38-28(3,4)5)33-26(34-25(23)36)32-20-11-13-22(14-12-20)35(6)7/h8-10,15,17-18,20,22H,11-14,16H2,1-7H3,(H,29,37)(H2,31,32,33,34) |
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| InChIKey | REMXQJVNEJEEOO-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 109.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.70 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]methyl]carbamate (CID 122596893) is tert-butyl N-[[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]methyl]carbamate is CC(C)n1cnc2c(Nc3cccc(CNC(=O)OC(C)(C)C)c3)nc(NC3CCC(N(C)C)CC3)nc21.
What is the InChIKey of tert-butyl N-[[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]methyl]carbamate?
The InChIKey is REMXQJVNEJEEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N8O2/c1-18(2)36-17-30-23-24(31-21-10-8-9-19(15-21)16-29-27(37)38-28(3,4)5)33-26(34-25(23)36)32-20-11-13-22(14-12-20)35(6)7/h8-10,15,17-18,20,22H,11-14,16H2,1-7H3,(H,29,37)(H2,31,32,33,34).
What are the key properties of tert-butyl N-[[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]methyl]carbamate has a molecular weight of 522.70 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 122596893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).