2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C74H68BBrN14O6S — CID 161060380

IUPAC2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(N)c(C#N)c2)OC1(C)C.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1N.N#Cc1cc(Br)ccc1N
InChIInChI=1S/C30H25N5O3S.C24H21N5O.C13H17BN2O2.C7H5BrN2/c31-20-23-18-22(8-11-28(23)32)26-12-13-33-30-27(26)19-29(35(30)39(36,37)25-4-2-1-3-5-25)21-6-9-24(10-7-21)34-14-16-38-17-15-34;25-15-18-13-17(3-6-22(18)26)20-7-8-27-24-21(20)14-23(28-24)16-1-4-19(5-2-16)29-9-11-30-12-10-29;1-12(2)13(3,4)18-14(17-12)10-5-6-11(16)9(7-10)8-15;8-6-1-2-7(10)5(3-6)4-9/h1-13,18-19H,14-17,32H2;1-8,13-14H,9-12,26H2,(H,27,28);5-7H,16H2,1-4H3;1-3H,10H2
InChIKeyUDHXDAFHNMRFBP-UHFFFAOYSA-N
MW1372.23 g/mol
LogP12.43
Rot. Bonds9

About 2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 161060380) has the molecular formula C74H68BBrN14O6S and a molecular weight of 1372.23 g/mol. Its IUPAC name is 2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID161060380
Molecular FormulaC74H68BBrN14O6S
Molecular Weight1372.23 g/mol
Exact Mass1370.44
IUPAC Name2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(N)c(C#N)c2)OC1(C)C.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1N.N#Cc1cc(Br)ccc1N
InChIInChI=1S/C30H25N5O3S.C24H21N5O.C13H17BN2O2.C7H5BrN2/c31-20-23-18-22(8-11-28(23)32)26-12-13-33-30-27(26)19-29(35(30)39(36,37)25-4-2-1-3-5-25)21-6-9-24(10-7-21)34-14-16-38-17-15-34;25-15-18-13-17(3-6-22(18)26)20-7-8-27-24-21(20)14-23(28-24)16-1-4-19(5-2-16)29-9-11-30-12-10-29;1-12(2)13(3,4)18-14(17-12)10-5-6-11(16)9(7-10)8-15;8-6-1-2-7(10)5(3-6)4-9/h1-13,18-19H,14-17,32H2;1-8,13-14H,9-12,26H2,(H,27,28);5-7H,16H2,1-4H3;1-3H,10H2
InChIKeyUDHXDAFHNMRFBP-UHFFFAOYSA-N
XLogP12.43
TPSA323.28 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.23
LogP ≤ 512.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile with MolForge

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Related Compounds

2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;N-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenyl]cyclopropanecarboxamide;N-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]cyclopropanecarboxamide
CID 157202625
4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 157478997
4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-methylbenzonitrile;2-methyl-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 158133162
1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 158353022
CID 159973961
CID 159973961
2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;5-bromo-2-hydroxybenzonitrile
CID 160046154
CID 160124258
CID 160124258
4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-fluorobenzonitrile;2-fluoro-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 161415244
5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
CID 164984709

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 161060380) is 2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2ccc(N)c(C#N)c2)OC1(C)C.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1N.N#Cc1cc(Br)ccc1N.
What is the InChIKey of 2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is UDHXDAFHNMRFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O3S.C24H21N5O.C13H17BN2O2.C7H5BrN2/c31-20-23-18-22(8-11-28(23)32)26-12-13-33-30-27(26)19-29(35(30)39(36,37)25-4-2-1-3-5-25)21-6-9-24(10-7-21)34-14-16-38-17-15-34;25-15-18-13-17(3-6-22(18)26)20-7-8-27-24-21(20)14-23(28-24)16-1-4-19(5-2-16)29-9-11-30-12-10-29;1-12(2)13(3,4)18-14(17-12)10-5-6-11(16)9(7-10)8-15;8-6-1-2-7(10)5(3-6)4-9/h1-13,18-19H,14-17,32H2;1-8,13-14H,9-12,26H2,(H,27,28);5-7H,16H2,1-4H3;1-3H,10H2.
What are the key properties of 2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 1372.23 g/mol, XLogP of 12.43, 9 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-bromobenzonitrile;2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 161060380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).