About [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-tert-butylphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
[4-[[2-[(4-aminocyclohexyl)amino]-9-(4-tert-butylphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 24762172) has the molecular formula C33H42N8O
and a molecular weight of 566.75 g/mol. Its IUPAC name is [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-tert-butylphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.
Molecular Properties
| Compound Name | [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-tert-butylphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone |
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| PubChem CID | 24762172 |
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| Molecular Formula | C33H42N8O |
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| Molecular Weight | 566.75 g/mol |
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| Exact Mass | 566.35 |
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| IUPAC Name | [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-tert-butylphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone |
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| SMILES | CC(C)(C)c1ccc(-n2cnc3c(Nc4ccc(C(=O)N5CCCCC5)cc4)nc(NC4CCC(N)CC4)nc32)cc1 |
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| InChI | InChI=1S/C33H42N8O/c1-33(2,3)23-9-17-27(18-10-23)41-21-35-28-29(38-32(39-30(28)41)37-26-15-11-24(34)12-16-26)36-25-13-7-22(8-14-25)31(42)40-19-5-4-6-20-40/h7-10,13-14,17-18,21,24,26H,4-6,11-12,15-16,19-20,34H2,1-3H3,(H2,36,37,38,39) |
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| InChIKey | SLHXJMXCPVUWIE-UHFFFAOYSA-N |
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| XLogP | 6.16 |
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| TPSA | 113.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.75 |
| LogP ≤ 5 | 6.16 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-tert-butylphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-tert-butylphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 24762172) is [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-tert-butylphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-tert-butylphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-tert-butylphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is CC(C)(C)c1ccc(-n2cnc3c(Nc4ccc(C(=O)N5CCCCC5)cc4)nc(NC4CCC(N)CC4)nc32)cc1.
What is the InChIKey of [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-tert-butylphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is SLHXJMXCPVUWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O/c1-33(2,3)23-9-17-27(18-10-23)41-21-35-28-29(38-32(39-30(28)41)37-26-15-11-24(34)12-16-26)36-25-13-7-22(8-14-25)31(42)40-19-5-4-6-20-40/h7-10,13-14,17-18,21,24,26H,4-6,11-12,15-16,19-20,34H2,1-3H3,(H2,36,37,38,39).
What are the key properties of [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-tert-butylphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
[4-[[2-[(4-aminocyclohexyl)amino]-9-(4-tert-butylphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 566.75 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(4-aminocyclohexyl)amino]-9-(4-tert-butylphenyl)purin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 24762172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).