[4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane

C26H28N4O2S — CID 175297834

IUPAC[4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(-c2c[nH]c3ncc(-c4cc(C)c(N5CCOCC5)c(C)c4)cc23)cc1
InChIInChI=1S/C26H28N4O2S/c1-17-12-20(13-18(2)25(17)30-8-10-32-11-9-30)21-14-23-24(16-29-26(23)28-15-21)19-4-6-22(7-5-19)33(3,27)31/h4-7,12-16,27H,8-11H2,1-3H3,(H,28,29)
InChIKeyVOVWWDRBRULABW-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.39
Rot. Bonds4

About [4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane

[4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane (PubChem CID 175297834) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is [4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
PubChem CID175297834
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name[4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)c1ccc(-c2c[nH]c3ncc(-c4cc(C)c(N5CCOCC5)c(C)c4)cc23)cc1
InChIInChI=1S/C26H28N4O2S/c1-17-12-20(13-18(2)25(17)30-8-10-32-11-9-30)21-14-23-24(16-29-26(23)28-15-21)19-4-6-22(7-5-19)33(3,27)31/h4-7,12-16,27H,8-11H2,1-3H3,(H,28,29)
InChIKeyVOVWWDRBRULABW-UHFFFAOYSA-N
XLogP5.39
TPSA82.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

imino-methyl-[4-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-oxo-λ6-sulfane
CID 175297790
4-[4-[3-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine
CID 59811985
(R)-[4-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylazetidin-3-yl)methanol
CID 146274958
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenesulfonamide
CID 146274727
[4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 146274822
(3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 146274834
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494
[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1,3-oxazolidin-3-yl)methanone
CID 146274855
N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)-5-phenylmethoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274634
(3-hydroxyazetidin-1-yl)-[4-[5-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-3,5-dimethylphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 146274895
4-[5-(4-morpholin-4-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 122603045
4-[5-(2,7-dimethyl-1,3-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 151750137

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The IUPAC name of [4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane (CID 175297834) is [4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for [4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane is [H]N=S(C)(=O)c1ccc(-c2c[nH]c3ncc(-c4cc(C)c(N5CCOCC5)c(C)c4)cc23)cc1.
What is the InChIKey of [4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane?
The InChIKey is VOVWWDRBRULABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-17-12-20(13-18(2)25(17)30-8-10-32-11-9-30)21-14-23-24(16-29-26(23)28-15-21)19-4-6-22(7-5-19)33(3,27)31/h4-7,12-16,27H,8-11H2,1-3H3,(H,28,29).
What are the key properties of [4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane?
[4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane has a molecular weight of 460.60 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,5-dimethyl-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 175297834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).