About N,N-dimethyl-1-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine
N,N-dimethyl-1-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine (PubChem CID 22031329) has the molecular formula C44H37N5S2
and a molecular weight of 699.95 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine.
Molecular Properties
| Compound Name | N,N-dimethyl-1-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine |
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| PubChem CID | 22031329 |
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| Molecular Formula | C44H37N5S2 |
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| Molecular Weight | 699.95 g/mol |
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| Exact Mass | 699.25 |
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| IUPAC Name | N,N-dimethyl-1-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine |
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| SMILES | CSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(CN(C)C)cc4)cc23)s1 |
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| InChI | InChI=1S/C44H37N5S2/c1-48(2)28-31-19-21-32(22-20-31)42-38(33-23-24-39-37(27-33)43(46-30-45-39)40-25-26-41(50-3)51-40)29-49(47-42)44(34-13-7-4-8-14-34,35-15-9-5-10-16-35)36-17-11-6-12-18-36/h4-27,29-30H,28H2,1-3H3 |
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| InChIKey | UMDKPLIXVQFYDU-UHFFFAOYSA-N |
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| XLogP | 10.51 |
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| TPSA | 46.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 699.95 |
| LogP ≤ 5 | 10.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,N-dimethyl-1-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine (CID 22031329) is N,N-dimethyl-1-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine is CSc1ccc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(CN(C)C)cc4)cc23)s1.
What is the InChIKey of N,N-dimethyl-1-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine?
The InChIKey is UMDKPLIXVQFYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N5S2/c1-48(2)28-31-19-21-32(22-20-31)42-38(33-23-24-39-37(27-33)43(46-30-45-39)40-25-26-41(50-3)51-40)29-49(47-42)44(34-13-7-4-8-14-34,35-15-9-5-10-16-35)36-17-11-6-12-18-36/h4-27,29-30H,28H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine?
N,N-dimethyl-1-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine has a molecular weight of 699.95 g/mol, XLogP of 10.51, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[4-[4-(5-methylsulfanylthiophen-2-yl)quinazolin-6-yl]-1-tritylpyrazol-3-yl]phenyl]methanamine is sourced from PubChem (CID 22031329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).