1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine

C48H52N12O4S3 — CID 157100568

IUPAC1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESC.C.CSc1nccc(-c2cn(C3CCCCO3)nc2-c2cnc3[nH]ccc3c2)n1.CSc1nccc(-c2cn(C3CCCCO3)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C26H24N6O3S2.C20H20N6OS.2CH4/c1-36-26-27-12-10-22(29-26)21-17-31(23-9-5-6-14-35-23)30-24(21)19-15-18-11-13-32(25(18)28-16-19)37(33,34)20-7-3-2-4-8-20;1-28-20-22-8-6-16(24-20)15-12-26(17-4-2-3-9-27-17)25-18(15)14-10-13-5-7-21-19(13)23-11-14;;/h2-4,7-8,10-13,15-17,23H,5-6,9,14H2,1H3;5-8,10-12,17H,2-4,9H2,1H3,(H,21,23);2*1H4
InChIKeyAFSHLGOGJLEKOR-UHFFFAOYSA-N
MW957.23 g/mol
LogP10.59
Rot. Bonds10

About 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 157100568) has the molecular formula C48H52N12O4S3 and a molecular weight of 957.23 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID157100568
Molecular FormulaC48H52N12O4S3
Molecular Weight957.23 g/mol
Exact Mass956.34
IUPAC Name1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESC.C.CSc1nccc(-c2cn(C3CCCCO3)nc2-c2cnc3[nH]ccc3c2)n1.CSc1nccc(-c2cn(C3CCCCO3)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C26H24N6O3S2.C20H20N6OS.2CH4/c1-36-26-27-12-10-22(29-26)21-17-31(23-9-5-6-14-35-23)30-24(21)19-15-18-11-13-32(25(18)28-16-19)37(33,34)20-7-3-2-4-8-20;1-28-20-22-8-6-16(24-20)15-12-26(17-4-2-3-9-27-17)25-18(15)14-10-13-5-7-21-19(13)23-11-14;;/h2-4,7-8,10-13,15-17,23H,5-6,9,14H2,1H3;5-8,10-12,17H,2-4,9H2,1H3,(H,21,23);2*1H4
InChIKeyAFSHLGOGJLEKOR-UHFFFAOYSA-N
XLogP10.59
TPSA186.30 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.23
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

1-Benzenesulfonyl-5-[4-(2-methylsulfanyl-pyrimidin-4-yl)-1-(tetrahydro-pyran-2-yl)-1H-pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine
CID 57856232
5-[4-(2-Methylsulfanyl-pyrimidin-4-yl)-1-(tetrahydro-pyran-2-yl)-1H-pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine
CID 57856253
1-(Benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine
CID 57856263
1-(Benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine
CID 57856323
5-(1-ethyl-3-pyrazin-2-ylpyrazol-5-yl)-2-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;5-(4-methyl-6-methylsulfonyl-3-pyridinyl)-2-(4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
CID 89651464
1-(Benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;ethane;methanamine
CID 143753877
4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;N-(2-methoxyethyl)-N-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-amine
CID 157072847
carbanide;(3R)-4-[4-chloro-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine;(3R)-4-[4-(1,4-dimethylpyrazol-5-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine;(3R)-4-[4-(1,4-dimethylpyrazol-5-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine;ethane;tungsten
CID 157155441
(3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 157320367
carbanide;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,4-dimethylpyrazol-5-yl)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[6-(1,4-dimethylpyrazol-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;tungsten
CID 157556670
1-(Benzenesulfonyl)-2-(1-methylpyrazol-4-yl)-4-piperazin-1-ylpyrrolo[2,3-b]pyridine;tert-butyl 4-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 157740060
2-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-4-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]pyrazol-1-yl]acetonitrile;carbanide;2-[4-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]acetonitrile
CID 157874366

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine (CID 157100568) is 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine is C.C.CSc1nccc(-c2cn(C3CCCCO3)nc2-c2cnc3[nH]ccc3c2)n1.CSc1nccc(-c2cn(C3CCCCO3)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.
What is the InChIKey of 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is AFSHLGOGJLEKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S2.C20H20N6OS.2CH4/c1-36-26-27-12-10-22(29-26)21-17-31(23-9-5-6-14-35-23)30-24(21)19-15-18-11-13-32(25(18)28-16-19)37(33,34)20-7-3-2-4-8-20;1-28-20-22-8-6-16(24-20)15-12-26(17-4-2-3-9-27-17)25-18(15)14-10-13-5-7-21-19(13)23-11-14;;/h2-4,7-8,10-13,15-17,23H,5-6,9,14H2,1H3;5-8,10-12,17H,2-4,9H2,1H3,(H,21,23);2*1H4.
What are the key properties of 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 957.23 g/mol, XLogP of 10.59, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;methane;5-[4-(2-methylsulfanylpyrimidin-4-yl)-1-(oxan-2-yl)pyrazol-3-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157100568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).