About N-[[3,5-bis[[4-phenylbutyl(pyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-(4-phenylbutyl)pyrimidin-2-amine;trihydrochloride
N-[[3,5-bis[[4-phenylbutyl(pyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-(4-phenylbutyl)pyrimidin-2-amine;trihydrochloride (PubChem CID 170908908) has the molecular formula C51H60Cl3N9
and a molecular weight of 905.46 g/mol. Its IUPAC name is N-[[3,5-bis[[4-phenylbutyl(pyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-(4-phenylbutyl)pyrimidin-2-amine;trihydrochloride.
Molecular Properties
| Compound Name | N-[[3,5-bis[[4-phenylbutyl(pyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-(4-phenylbutyl)pyrimidin-2-amine;trihydrochloride |
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| PubChem CID | 170908908 |
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| Molecular Formula | C51H60Cl3N9 |
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| Molecular Weight | 905.46 g/mol |
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| Exact Mass | 903.40 |
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| IUPAC Name | N-[[3,5-bis[[4-phenylbutyl(pyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-(4-phenylbutyl)pyrimidin-2-amine;trihydrochloride |
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| SMILES | Cl.Cl.Cl.c1ccc(CCCCN(Cc2cc(CN(CCCCc3ccccc3)c3ncccn3)cc(CN(CCCCc3ccccc3)c3ncccn3)c2)c2ncccn2)cc1 |
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| InChI | InChI=1S/C51H57N9.3ClH/c1-4-19-43(20-5-1)25-10-13-34-58(49-52-28-16-29-53-49)40-46-37-47(41-59(50-54-30-17-31-55-50)35-14-11-26-44-21-6-2-7-22-44)39-48(38-46)42-60(51-56-32-18-33-57-51)36-15-12-27-45-23-8-3-9-24-45;;;/h1-9,16-24,28-33,37-39H,10-15,25-27,34-36,40-42H2;3*1H |
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| InChIKey | TZEZMTPKRHBOTM-UHFFFAOYSA-N |
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| XLogP | 11.41 |
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| TPSA | 87.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 24 |
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| Heavy Atoms | 63 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 905.46 |
| LogP ≤ 5 | 11.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[[3,5-bis[[4-phenylbutyl(pyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-(4-phenylbutyl)pyrimidin-2-amine;trihydrochloride?
The IUPAC name of N-[[3,5-bis[[4-phenylbutyl(pyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-(4-phenylbutyl)pyrimidin-2-amine;trihydrochloride (CID 170908908) is N-[[3,5-bis[[4-phenylbutyl(pyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-(4-phenylbutyl)pyrimidin-2-amine;trihydrochloride.
What is the SMILES notation for N-[[3,5-bis[[4-phenylbutyl(pyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-(4-phenylbutyl)pyrimidin-2-amine;trihydrochloride?
The canonical SMILES for N-[[3,5-bis[[4-phenylbutyl(pyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-(4-phenylbutyl)pyrimidin-2-amine;trihydrochloride is Cl.Cl.Cl.c1ccc(CCCCN(Cc2cc(CN(CCCCc3ccccc3)c3ncccn3)cc(CN(CCCCc3ccccc3)c3ncccn3)c2)c2ncccn2)cc1.
What is the InChIKey of N-[[3,5-bis[[4-phenylbutyl(pyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-(4-phenylbutyl)pyrimidin-2-amine;trihydrochloride?
The InChIKey is TZEZMTPKRHBOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N9.3ClH/c1-4-19-43(20-5-1)25-10-13-34-58(49-52-28-16-29-53-49)40-46-37-47(41-59(50-54-30-17-31-55-50)35-14-11-26-44-21-6-2-7-22-44)39-48(38-46)42-60(51-56-32-18-33-57-51)36-15-12-27-45-23-8-3-9-24-45;;;/h1-9,16-24,28-33,37-39H,10-15,25-27,34-36,40-42H2;3*1H.
What are the key properties of N-[[3,5-bis[[4-phenylbutyl(pyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-(4-phenylbutyl)pyrimidin-2-amine;trihydrochloride?
N-[[3,5-bis[[4-phenylbutyl(pyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-(4-phenylbutyl)pyrimidin-2-amine;trihydrochloride has a molecular weight of 905.46 g/mol, XLogP of 11.41, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis[[4-phenylbutyl(pyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-(4-phenylbutyl)pyrimidin-2-amine;trihydrochloride is sourced from PubChem (CID 170908908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).