About N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine
N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine (PubChem CID 145051987) has the molecular formula C24H37ClN10O
and a molecular weight of 517.08 g/mol. Its IUPAC name is N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine.
Molecular Properties
| Compound Name | N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine |
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| PubChem CID | 145051987 |
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| Molecular Formula | C24H37ClN10O |
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| Molecular Weight | 517.08 g/mol |
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| Exact Mass | 516.28 |
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| IUPAC Name | N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine |
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| SMILES | Clc1nc(NCc2cn(CCNCCCNC3CCCCC3)nn2)c2ncn(C3CCCCO3)c2n1 |
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| InChI | InChI=1S/C24H37ClN10O/c25-24-30-22(21-23(31-24)35(17-29-21)20-9-4-5-14-36-20)28-15-19-16-34(33-32-19)13-12-26-10-6-11-27-18-7-2-1-3-8-18/h16-18,20,26-27H,1-15H2,(H,28,30,31) |
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| InChIKey | RHPBMSMEQUQEAC-UHFFFAOYSA-N |
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| XLogP | 3.28 |
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| TPSA | 119.63 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.08 |
| LogP ≤ 5 | 3.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine?
The IUPAC name of N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine (CID 145051987) is N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine?
The canonical SMILES for N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine is Clc1nc(NCc2cn(CCNCCCNC3CCCCC3)nn2)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine?
The InChIKey is RHPBMSMEQUQEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN10O/c25-24-30-22(21-23(31-24)35(17-29-21)20-9-4-5-14-36-20)28-15-19-16-34(33-32-19)13-12-26-10-6-11-27-18-7-2-1-3-8-18/h16-18,20,26-27H,1-15H2,(H,28,30,31).
What are the key properties of N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine?
N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine has a molecular weight of 517.08 g/mol, XLogP of 3.28, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]methyl]triazol-1-yl]ethyl]-N'-cyclohexylpropane-1,3-diamine is sourced from PubChem (CID 145051987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).