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

C22H22N6O2S — CID 118890824

IUPACimino-methyl-[3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc(-c2cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc23)c1
InChIInChI=1S/C22H22N6O2S/c1-31(23,29)16-4-2-3-15(13-16)18-14-20(28-9-11-30-12-10-28)26-21-17(18)5-7-24-22(21)19-6-8-25-27-19/h2-8,13-14,23H,9-12H2,1H3,(H,25,27)
InChIKeyIBLZUFGQMXAOIR-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.56
Rot. Bonds4

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

imino-methyl-[3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane (PubChem CID 118890824) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is imino-methyl-[3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane.

Molecular Properties

Compound Nameimino-methyl-[3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane
PubChem CID118890824
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Nameimino-methyl-[3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1cccc(-c2cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc23)c1
InChIInChI=1S/C22H22N6O2S/c1-31(23,29)16-4-2-3-15(13-16)18-14-20(28-9-11-30-12-10-28)26-21-17(18)5-7-24-22(21)19-6-8-25-27-19/h2-8,13-14,23H,9-12H2,1H3,(H,25,27)
InChIKeyIBLZUFGQMXAOIR-UHFFFAOYSA-N
XLogP3.56
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of imino-methyl-[3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane?
The IUPAC name of imino-methyl-[3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane (CID 118890824) is imino-methyl-[3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane.
What is the SMILES notation for imino-methyl-[3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane?
The canonical SMILES for imino-methyl-[3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane is [H]N=S(C)(=O)c1cccc(-c2cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc23)c1.
What is the InChIKey of imino-methyl-[3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane?
The InChIKey is IBLZUFGQMXAOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-31(23,29)16-4-2-3-15(13-16)18-14-20(28-9-11-30-12-10-28)26-21-17(18)5-7-24-22(21)19-6-8-25-27-19/h2-8,13-14,23H,9-12H2,1H3,(H,25,27).
What are the key properties of imino-methyl-[3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane?
imino-methyl-[3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane has a molecular weight of 434.53 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-[3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]phenyl]-oxo-λ6-sulfane is sourced from PubChem (CID 118890824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).