About methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate;dihydrochloride
methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate;dihydrochloride (PubChem CID 69021434) has the molecular formula C30H42Cl2N8O3
and a molecular weight of 633.63 g/mol. Its IUPAC name is methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate;dihydrochloride.
Molecular Properties
| Compound Name | methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate;dihydrochloride |
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| PubChem CID | 69021434 |
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| Molecular Formula | C30H42Cl2N8O3 |
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| Molecular Weight | 633.63 g/mol |
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| Exact Mass | 632.28 |
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| IUPAC Name | methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate;dihydrochloride |
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| SMILES | COC(=O)c1ccc(C(=O)N2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1.Cl.Cl |
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| InChI | InChI=1S/C30H40N8O3.2ClH/c1-41-29(40)20-8-6-19(7-9-20)28(39)37-16-14-23(15-17-37)33-26-25-27(38(18-32-25)24-4-2-3-5-24)36-30(35-26)34-22-12-10-21(31)11-13-22;;/h6-9,18,21-24H,2-5,10-17,31H2,1H3,(H2,33,34,35,36);2*1H |
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| InChIKey | FVNIKLUVESRVFK-UHFFFAOYSA-N |
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| XLogP | 4.97 |
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| TPSA | 140.29 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 633.63 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate;dihydrochloride?
The IUPAC name of methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate;dihydrochloride (CID 69021434) is methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate;dihydrochloride.
What is the SMILES notation for methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate;dihydrochloride?
The canonical SMILES for methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate;dihydrochloride is COC(=O)c1ccc(C(=O)N2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1.Cl.Cl.
What is the InChIKey of methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate;dihydrochloride?
The InChIKey is FVNIKLUVESRVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O3.2ClH/c1-41-29(40)20-8-6-19(7-9-20)28(39)37-16-14-23(15-17-37)33-26-25-27(38(18-32-25)24-4-2-3-5-24)36-30(35-26)34-22-12-10-21(31)11-13-22;;/h6-9,18,21-24H,2-5,10-17,31H2,1H3,(H2,33,34,35,36);2*1H.
What are the key properties of methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate;dihydrochloride?
methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate;dihydrochloride has a molecular weight of 633.63 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoate;dihydrochloride is sourced from PubChem (CID 69021434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).