(1-ethoxy-1-methoxyethyl)imino-methyl-[4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane

C27H32N6O4S — CID 118890751

About (1-ethoxy-1-methoxyethyl)imino-methyl-[4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane

(1-ethoxy-1-methoxyethyl)imino-methyl-[4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane (PubChem CID 118890751) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is (1-ethoxy-1-methoxyethyl)imino-methyl-[4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: (1-ethoxy-1-methoxyethyl)imino-methyl-[4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane
• PubChem CID: 118890751
• Molecular Formula: C27H32N6O4S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.22
• IUPAC Name: (1-ethoxy-1-methoxyethyl)imino-methyl-[4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane
• SMILES: CCOC(C)(N=S(C)(=O)c1ccc(-c2cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc23)cc1)OC
• InChI: InChI=1S/C27H32N6O4S/c1-5-37-27(2,35-3)32-38(4,34)20-8-6-19(7-9-20)22-18-24(33-14-16-36-17-15-33)30-25-21(22)10-12-28-26(25)23-11-13-29-31-23/h6-13,18H,5,14-17H2,1-4H3,(H,29,31)
• InChIKey: PLAVSPXYEAHEMT-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 114.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-methoxyethyl)imino-methyl-[4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane?

The IUPAC name of (1-ethoxy-1-methoxyethyl)imino-methyl-[4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane (CID 118890751) is (1-ethoxy-1-methoxyethyl)imino-methyl-[4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane.

What is the SMILES notation for (1-ethoxy-1-methoxyethyl)imino-methyl-[4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane?

The canonical SMILES for (1-ethoxy-1-methoxyethyl)imino-methyl-[4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane is CCOC(C)(N=S(C)(=O)c1ccc(-c2cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc23)cc1)OC.

What is the InChIKey of (1-ethoxy-1-methoxyethyl)imino-methyl-[4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane?

The InChIKey is PLAVSPXYEAHEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-5-37-27(2,35-3)32-38(4,34)20-8-6-19(7-9-20)22-18-24(33-14-16-36-17-15-33)30-25-21(22)10-12-28-26(25)23-11-13-29-31-23/h6-13,18H,5,14-17H2,1-4H3,(H,29,31).

What are the key properties of (1-ethoxy-1-methoxyethyl)imino-methyl-[4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane?

(1-ethoxy-1-methoxyethyl)imino-methyl-[4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane has a molecular weight of 536.66 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethoxy-1-methoxyethyl)imino-methyl-[4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane is sourced from PubChem (CID 118890751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).