About dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane
dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane (PubChem CID 137417966) has the molecular formula C36H35N7O2S
and a molecular weight of 629.79 g/mol. Its IUPAC name is dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane.
Molecular Properties
| Compound Name | dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane |
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| PubChem CID | 137417966 |
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| Molecular Formula | C36H35N7O2S |
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| Molecular Weight | 629.79 g/mol |
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| Exact Mass | 629.26 |
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| IUPAC Name | dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane |
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| SMILES | C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3c2cnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)n1 |
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| InChI | InChI=1S/C36H35N7O2S/c1-26-25-45-22-21-42(26)33-23-32(41-46(2,3)44)39-34(40-33)30-19-20-37-35-31(30)24-38-43(35)36(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-20,23-24,26H,21-22,25H2,1-3H3/t26-/m1/s1 |
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| InChIKey | JLRRGZXZLSQYIW-AREMUKBSSA-N |
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| XLogP | 6.31 |
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| TPSA | 98.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 629.79 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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 dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The IUPAC name of dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane (CID 137417966) is dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane.
What is the SMILES notation for dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The canonical SMILES for dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3c2cnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
The InChIKey is JLRRGZXZLSQYIW-AREMUKBSSA-N. The full InChI is InChI=1S/C36H35N7O2S/c1-26-25-45-22-21-42(26)33-23-32(41-46(2,3)44)39-34(40-33)30-19-20-37-35-31(30)24-38-43(35)36(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-20,23-24,26H,21-22,25H2,1-3H3/t26-/m1/s1.
What are the key properties of dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane?
dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane has a molecular weight of 629.79 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane is sourced from PubChem (CID 137417966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).