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

C130H108N24O6S4 — CID 162212401

IUPAC5-[1-(benzenesulfinyl)-3-(1H-pyrazol-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;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ccc(-c2cnc3c(c2)c(-c2cn[nH]c2)cn3S(=O)(=O)c2ccccc2)cn1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2cn[nH]c2)cn3S(=O)c2ccccc2)cn1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c2)cn3S(=O)(=O)c2ccccc2)cn1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c2)cn3S(=O)c2ccccc2)cn1
InChIInChI=1S/C42H34N6O2S.C42H34N6OS.C23H20N6O2S.C23H20N6OS/c1-46(2)40-24-23-31(26-43-40)32-25-38-39(30-47(41(38)44-27-32)51(49,50)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;1-46(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;1-28(2)22-9-8-16(11-24-22)17-10-20-21(18-13-26-27-14-18)15-29(23(20)25-12-17)32(30,31)19-6-4-3-5-7-19;1-28(2)22-9-8-16(11-24-22)17-10-20-21(18-13-26-27-14-18)15-29(23(20)25-12-17)31(30)19-6-4-3-5-7-19/h3-30H,1-2H3;3-30H,1-2H3;3-15H,1-2H3,(H,26,27);3-15H,1-2H3,(H,26,27)
InChIKeyZTAHOMZOZQKBHX-UHFFFAOYSA-N
MW2230.72 g/mol
LogP24.46
Rot. Bonds28

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

5-[1-(benzenesulfinyl)-3-(1H-pyrazol-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;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine (PubChem CID 162212401) has the molecular formula C130H108N24O6S4 and a molecular weight of 2230.72 g/mol. Its IUPAC name is 5-[1-(benzenesulfinyl)-3-(1H-pyrazol-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;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine.

Molecular Properties

Compound Name5-[1-(benzenesulfinyl)-3-(1H-pyrazol-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;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine
PubChem CID162212401
Molecular FormulaC130H108N24O6S4
Molecular Weight2230.72 g/mol
Exact Mass2228.78
IUPAC Name5-[1-(benzenesulfinyl)-3-(1H-pyrazol-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;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ccc(-c2cnc3c(c2)c(-c2cn[nH]c2)cn3S(=O)(=O)c2ccccc2)cn1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2cn[nH]c2)cn3S(=O)c2ccccc2)cn1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c2)cn3S(=O)(=O)c2ccccc2)cn1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c2)cn3S(=O)c2ccccc2)cn1
InChIInChI=1S/C42H34N6O2S.C42H34N6OS.C23H20N6O2S.C23H20N6OS/c1-46(2)40-24-23-31(26-43-40)32-25-38-39(30-47(41(38)44-27-32)51(49,50)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;1-46(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;1-28(2)22-9-8-16(11-24-22)17-10-20-21(18-13-26-27-14-18)15-29(23(20)25-12-17)32(30,31)19-6-4-3-5-7-19;1-28(2)22-9-8-16(11-24-22)17-10-20-21(18-13-26-27-14-18)15-29(23(20)25-12-17)31(30)19-6-4-3-5-7-19/h3-30H,1-2H3;3-30H,1-2H3;3-15H,1-2H3,(H,26,27);3-15H,1-2H3,(H,26,27)
InChIKeyZTAHOMZOZQKBHX-UHFFFAOYSA-N
XLogP24.46
TPSA331.22 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002230.72
LogP ≤ 524.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 5-[1-(benzenesulfinyl)-3-(1H-pyrazol-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;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfinyl)-3-(1H-pyrazol-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;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-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-(1H-pyrazol-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;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine (CID 162212401) is 5-[1-(benzenesulfinyl)-3-(1H-pyrazol-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;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-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-(1H-pyrazol-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;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-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-(1H-pyrazol-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;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine is CN(C)c1ccc(-c2cnc3c(c2)c(-c2cn[nH]c2)cn3S(=O)(=O)c2ccccc2)cn1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2cn[nH]c2)cn3S(=O)c2ccccc2)cn1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c2)cn3S(=O)(=O)c2ccccc2)cn1.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-(1H-pyrazol-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;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine?
The InChIKey is ZTAHOMZOZQKBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N6O2S.C42H34N6OS.C23H20N6O2S.C23H20N6OS/c1-46(2)40-24-23-31(26-43-40)32-25-38-39(30-47(41(38)44-27-32)51(49,50)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;1-46(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;1-28(2)22-9-8-16(11-24-22)17-10-20-21(18-13-26-27-14-18)15-29(23(20)25-12-17)32(30,31)19-6-4-3-5-7-19;1-28(2)22-9-8-16(11-24-22)17-10-20-21(18-13-26-27-14-18)15-29(23(20)25-12-17)31(30)19-6-4-3-5-7-19/h3-30H,1-2H3;3-30H,1-2H3;3-15H,1-2H3,(H,26,27);3-15H,1-2H3,(H,26,27).
What are the key properties of 5-[1-(benzenesulfinyl)-3-(1H-pyrazol-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;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine?
5-[1-(benzenesulfinyl)-3-(1H-pyrazol-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;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine has a molecular weight of 2230.72 g/mol, XLogP of 24.46, 28 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfinyl)-3-(1H-pyrazol-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;5-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-[1-(benzenesulfonyl)-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 162212401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).