1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine

C54H48N8O6S4 — CID 158534255

IUPAC1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine
SMILESCSc1ccc(Cc2ncc(Cc3cn(S(=O)(=O)c4ccccc4)c4ncc(C)cc34)cn2)cc1.Cc1cnc2c(c1)c(Cc1cnc(Cc3ccc(S(C)(=O)=O)cc3)nc1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H24N4O4S2.C27H24N4O2S2/c1-19-12-25-22(18-31(27(25)30-15-19)37(34,35)24-6-4-3-5-7-24)13-21-16-28-26(29-17-21)14-20-8-10-23(11-9-20)36(2,32)33;1-19-12-25-22(18-31(27(25)30-15-19)35(32,33)24-6-4-3-5-7-24)13-21-16-28-26(29-17-21)14-20-8-10-23(34-2)11-9-20/h3-12,15-18H,13-14H2,1-2H3;3-12,15-18H,13-14H2,1-2H3
InChIKeyHNTCMAFIPDUTHA-UHFFFAOYSA-N
MW1033.30 g/mol
LogP9.23
Rot. Bonds14

About 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine (PubChem CID 158534255) has the molecular formula C54H48N8O6S4 and a molecular weight of 1033.30 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine
PubChem CID158534255
Molecular FormulaC54H48N8O6S4
Molecular Weight1033.30 g/mol
Exact Mass1032.26
IUPAC Name1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine
SMILESCSc1ccc(Cc2ncc(Cc3cn(S(=O)(=O)c4ccccc4)c4ncc(C)cc34)cn2)cc1.Cc1cnc2c(c1)c(Cc1cnc(Cc3ccc(S(C)(=O)=O)cc3)nc1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H24N4O4S2.C27H24N4O2S2/c1-19-12-25-22(18-31(27(25)30-15-19)37(34,35)24-6-4-3-5-7-24)13-21-16-28-26(29-17-21)14-20-8-10-23(11-9-20)36(2,32)33;1-19-12-25-22(18-31(27(25)30-15-19)35(32,33)24-6-4-3-5-7-24)13-21-16-28-26(29-17-21)14-20-8-10-23(34-2)11-9-20/h3-12,15-18H,13-14H2,1-2H3;3-12,15-18H,13-14H2,1-2H3
InChIKeyHNTCMAFIPDUTHA-UHFFFAOYSA-N
XLogP9.23
TPSA189.62 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.30
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

7-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoro-4-[(2-fluoro-4-methylsulfonylphenyl)methyl]pyrrolo[2,3-d]pyrimidine
CID 58057747
5-Fluoro-3-(5-fluoro-4-methylsulfanyl-pyrimidin-2-yl)-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridine
CID 67285948
1-[3-[4-(3-Fluoropropyl)piperazin-1-yl]phenyl]-2-[3-(4-methylpiperazin-1-yl)phenyl]-1-[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-2-[8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
CID 87579512
3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-5-(6-(4-(methylsulfonyl)piperazin-1-yl)pyridin-3-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 90030524
3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-5-(6-(4-isobutylpiperazin-1-yl)pyridin-3-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 90030662
2-(4-(5-(3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-2-yl)piperazin-1-yl) acetonitrile
CID 90031508
3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-5-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 90033634
5-(6-(4-(ethylsulfonyl)piperazin-1-yl)pyridin-3-yl)-3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 118524044
5-(5-fluoro-6-(4-methylpiperazin-1-yl)pyridin-3-yl)-3-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 118524051
3-(5-Fluoro-4-methylsulfinylpyrimidin-2-yl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 126686471
5-(5-Fluoro-4-methylsulfanylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 130398339
5-(5-Fluoro-4-methylsulfonylpyrimidin-2-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 130398343

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine (CID 158534255) is 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine is CSc1ccc(Cc2ncc(Cc3cn(S(=O)(=O)c4ccccc4)c4ncc(C)cc34)cn2)cc1.Cc1cnc2c(c1)c(Cc1cnc(Cc3ccc(S(C)(=O)=O)cc3)nc1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine?
The InChIKey is HNTCMAFIPDUTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S2.C27H24N4O2S2/c1-19-12-25-22(18-31(27(25)30-15-19)37(34,35)24-6-4-3-5-7-24)13-21-16-28-26(29-17-21)14-20-8-10-23(11-9-20)36(2,32)33;1-19-12-25-22(18-31(27(25)30-15-19)35(32,33)24-6-4-3-5-7-24)13-21-16-28-26(29-17-21)14-20-8-10-23(34-2)11-9-20/h3-12,15-18H,13-14H2,1-2H3;3-12,15-18H,13-14H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine has a molecular weight of 1033.30 g/mol, XLogP of 9.23, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfanylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158534255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).