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

C21H28N6O2S — CID 130245982

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

diethyl-[[5-methyl-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane (PubChem CID 130245982) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is diethyl-[[5-methyl-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: diethyl-[[5-methyl-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane
• PubChem CID: 130245982
• Molecular Formula: C21H28N6O2S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.20
• IUPAC Name: diethyl-[[5-methyl-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane
• SMILES: CCS(=O)(CC)=Nc1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)ncc(C)c12
• InChI: InChI=1S/C21H28N6O2S/c1-5-30(28,6-2)26-17-11-18(27-9-10-29-13-15(27)4)24-21-19(17)14(3)12-22-20(21)16-7-8-23-25-16/h7-8,11-12,15H,5-6,9-10,13H2,1-4H3,(H,23,25)/t15-/m1/s1
• InChIKey: IBQMVAYTLRGDNZ-OAHLLOKOSA-N
• XLogP: 3.69
• TPSA: 96.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of diethyl-[[5-methyl-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-[[5-methyl-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane (CID 130245982) is diethyl-[[5-methyl-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-[[5-methyl-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-[[5-methyl-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)ncc(C)c12.

What is the InChIKey of diethyl-[[5-methyl-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane?

The InChIKey is IBQMVAYTLRGDNZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-5-30(28,6-2)26-17-11-18(27-9-10-29-13-15(27)4)24-21-19(17)14(3)12-22-20(21)16-7-8-23-25-16/h7-8,11-12,15H,5-6,9-10,13H2,1-4H3,(H,23,25)/t15-/m1/s1.

What are the key properties of diethyl-[[5-methyl-2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]imino]-oxo-λ6-sulfane?

diethyl-[[5-methyl-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 428.56 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[[5-methyl-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 130245982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).