diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane

C20H26N6O2S — CID 118890502

IUPACdiethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane
SMILESCCS(=O)(CC)=Nc1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12
InChIInChI=1S/C20H26N6O2S/c1-4-29(27,5-2)25-17-12-18(26-10-11-28-13-14(26)3)23-19-15(17)6-8-21-20(19)16-7-9-22-24-16/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,22,24)/t14-/m1/s1
InChIKeyZDGPXEXTNPQXKI-CQSZACIVSA-N
MW414.54 g/mol
LogP3.38
Rot. Bonds5

About diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane

diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane (PubChem CID 118890502) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane.

Molecular Properties

Compound Namediethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane
PubChem CID118890502
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Namediethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane
SMILESCCS(=O)(CC)=Nc1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12
InChIInChI=1S/C20H26N6O2S/c1-4-29(27,5-2)25-17-12-18(26-10-11-28-13-14(26)3)23-19-15(17)6-8-21-20(19)16-7-9-22-24-16/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,22,24)/t14-/m1/s1
InChIKeyZDGPXEXTNPQXKI-CQSZACIVSA-N
XLogP3.38
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane?
The IUPAC name of diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane (CID 118890502) is diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane.
What is the SMILES notation for diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane?
The canonical SMILES for diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane is CCS(=O)(CC)=Nc1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12.
What is the InChIKey of diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane?
The InChIKey is ZDGPXEXTNPQXKI-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-4-29(27,5-2)25-17-12-18(26-10-11-28-13-14(26)3)23-19-15(17)6-8-21-20(19)16-7-9-22-24-16/h6-9,12,14H,4-5,10-11,13H2,1-3H3,(H,22,24)/t14-/m1/s1.
What are the key properties of diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane?
diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane has a molecular weight of 414.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane is sourced from PubChem (CID 118890502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).