4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide

C₂₅H₃₂N₆O₄S — CID 118890687

About 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide

4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide (PubChem CID 118890687) has the molecular formula C₂₅H₃₂N₆O₄S and a molecular weight of 512.64 g/mol. Its IUPAC name is 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide.

Molecular Properties

• Compound Name: 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide
• PubChem CID: 118890687
• Molecular Formula: C₂₅H₃₂N₆O₄S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.22
• IUPAC Name: 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide
• SMILES: C[C@@H]1COCCN1c1cc(N=S2(=O)CCOCC2)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
• InChI: InChI=1S/C25H32N6O4S/c1-18-17-34-11-9-30(18)22-16-20(29-36(32)14-12-33-13-15-36)19-5-7-26-25(24(19)28-22)21-6-8-27-31(21)23-4-2-3-10-35-23/h5-8,16,18,23H,2-4,9-15,17H2,1H3/t18-,23?/m1/s1
• InChIKey: XZFMFOPYLMGIHK-FKSKYRLFSA-N
• XLogP: 3.55
• TPSA: 103.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide?

The IUPAC name of 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide (CID 118890687) is 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide.

What is the SMILES notation for 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide?

The canonical SMILES for 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide is C[C@@H]1COCCN1c1cc(N=S2(=O)CCOCC2)c2ccnc(-c3ccnn3C3CCCCO3)c2n1.

What is the InChIKey of 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide?

The InChIKey is XZFMFOPYLMGIHK-FKSKYRLFSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-18-17-34-11-9-30(18)22-16-20(29-36(32)14-12-33-13-15-36)19-5-7-26-25(24(19)28-22)21-6-8-27-31(21)23-4-2-3-10-35-23/h5-8,16,18,23H,2-4,9-15,17H2,1H3/t18-,23?/m1/s1.

What are the key properties of 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide?

4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide has a molecular weight of 512.64 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]imino]-1,4-oxathiane 4-oxide is sourced from PubChem (CID 118890687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118890687 — identifiers, structure, computed properties (public domain)

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