5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine

C42H34N6OS — CID 58758516

IUPAC5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ccc(-c2cnc3c(c2)c(-c2cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c2)cn3S(=O)c2ccccc2)cn1
InChIInChI=1S/C42H34N6OS/c1-46(2)40-24-23-31(26-43-40)32-25-38-39(30-47(41(38)44-27-32)50(49)37-21-13-6-14-22-37)33-28-45-48(29-33)42(34-15-7-3-8-16-34,35-17-9-4-10-18-35)36-19-11-5-12-20-36/h3-30H,1-2H3
InChIKeyGOQGBEGAQFENQH-UHFFFAOYSA-N
MW670.84 g/mol
LogP8.44
Rot. Bonds9

About 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine

5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine (PubChem CID 58758516) has the molecular formula C42H34N6OS and a molecular weight of 670.84 g/mol. Its IUPAC name is 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine.

Molecular Properties

Compound Name5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine
PubChem CID58758516
Molecular FormulaC42H34N6OS
Molecular Weight670.84 g/mol
Exact Mass670.25
IUPAC Name5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ccc(-c2cnc3c(c2)c(-c2cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c2)cn3S(=O)c2ccccc2)cn1
InChIInChI=1S/C42H34N6OS/c1-46(2)40-24-23-31(26-43-40)32-25-38-39(30-47(41(38)44-27-32)50(49)37-21-13-6-14-22-37)33-28-45-48(29-33)42(34-15-7-3-8-16-34,35-17-9-4-10-18-35)36-19-11-5-12-20-36/h3-30H,1-2H3
InChIKeyGOQGBEGAQFENQH-UHFFFAOYSA-N
XLogP8.44
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
6-(4-Methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 127045870
4-[5-(Pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 155548639
3-[1-(4-Methylphenyl)sulfonyl-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 166636552
5-Methyl-7-(3-phenylpyrrolidin-1-yl)-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidine
CID 168269293
3-(4-(Isoquinolin-4-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide
CID 57330199
1-Phenyl-4-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 655067
4-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide
CID 52942088
5-(4-Methylsulfonylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
CID 162652459
3-(4-(4-aminopyrimidin-5-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl)benzenesulfonamide
CID 56603007
N-[4-[[3-[3-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 59380314

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine?
The IUPAC name of 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine (CID 58758516) is 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine.
What is the SMILES notation for 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine?
The canonical SMILES for 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine is CN(C)c1ccc(-c2cnc3c(c2)c(-c2cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c2)cn3S(=O)c2ccccc2)cn1.
What is the InChIKey of 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine?
The InChIKey is GOQGBEGAQFENQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N6OS/c1-46(2)40-24-23-31(26-43-40)32-25-38-39(30-47(41(38)44-27-32)50(49)37-21-13-6-14-22-37)33-28-45-48(29-33)42(34-15-7-3-8-16-34,35-17-9-4-10-18-35)36-19-11-5-12-20-36/h3-30H,1-2H3.
What are the key properties of 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine?
5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine has a molecular weight of 670.84 g/mol, XLogP of 8.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfinyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 58758516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).