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

IUPAC4-[[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
SMILESC[C@@H]1COCCN1c1cc(N=S2(=O)CCOCC2)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=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
InChIKeyXZFMFOPYLMGIHK-FKSKYRLFSA-N
MW512.64 g/mol
LogP3.55
Rot. Bonds4

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 Name4-[[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 CID118890687
Molecular FormulaC25H32N6O4S
Molecular Weight512.64 g/mol
Exact Mass512.22
IUPAC Name4-[[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
SMILESC[C@@H]1COCCN1c1cc(N=S2(=O)CCOCC2)c2ccnc(-c3ccnn3C3CCCCO3)c2n1
InChIInChI=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
InChIKeyXZFMFOPYLMGIHK-FKSKYRLFSA-N
XLogP3.55
TPSA103.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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).