About diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane
diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane (PubChem CID 118890740) has the molecular formula C25H34N6O3S
and a molecular weight of 498.65 g/mol. Its IUPAC name is diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane.
Molecular Properties
| Compound Name | diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane |
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| PubChem CID | 118890740 |
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| Molecular Formula | C25H34N6O3S |
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| Molecular Weight | 498.65 g/mol |
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| Exact Mass | 498.24 |
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| IUPAC Name | diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane |
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| SMILES | CCS(=O)(CC)=Nc1cc(N2CCOC[C@H]2C)nc2c(-c3ccnn3C3CCCCO3)nccc12 |
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| InChI | InChI=1S/C25H34N6O3S/c1-4-35(32,5-2)29-20-16-22(30-13-15-33-17-18(30)3)28-24-19(20)9-11-26-25(24)21-10-12-27-31(21)23-8-6-7-14-34-23/h9-12,16,18,23H,4-8,13-15,17H2,1-3H3/t18-,23?/m1/s1 |
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| InChIKey | QMRLBOGVEZORAC-FKSKYRLFSA-N |
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| XLogP | 4.56 |
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| TPSA | 94.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.65 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane?
The IUPAC name of diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane (CID 118890740) is diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane.
What is the SMILES notation for diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane?
The canonical SMILES for diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane is CCS(=O)(CC)=Nc1cc(N2CCOC[C@H]2C)nc2c(-c3ccnn3C3CCCCO3)nccc12.
What is the InChIKey of diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane?
The InChIKey is QMRLBOGVEZORAC-FKSKYRLFSA-N. The full InChI is InChI=1S/C25H34N6O3S/c1-4-35(32,5-2)29-20-16-22(30-13-15-33-17-18(30)3)28-24-19(20)9-11-26-25(24)21-10-12-27-31(21)23-8-6-7-14-34-23/h9-12,16,18,23H,4-8,13-15,17H2,1-3H3/t18-,23?/m1/s1.
What are the key properties of diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane?
diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane has a molecular weight of 498.65 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane is sourced from PubChem (CID 118890740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).