3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne

C48H42BBrN8O2 — CID 159265797

IUPAC3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne
SMILESC.C#CC#CC.CC1(c2cccc(-c3cccc(C#N)c3)c2)N=C(N)c2ncccc21.CC1(c2cccc(Br)c2)N=C(N)c2ncccc21.[C-]#[N+]c1cccc(B(O)O)c1
InChIInChI=1S/C21H16N4.C14H12BrN3.C7H6BNO2.C5H4.CH4/c1-21(18-9-4-10-24-19(18)20(23)25-21)17-8-3-7-16(12-17)15-6-2-5-14(11-15)13-22;1-14(9-4-2-5-10(15)8-9)11-6-3-7-17-12(11)13(16)18-14;1-9-7-4-2-3-6(5-7)8(10)11;1-3-5-4-2;/h2-12H,1H3,(H2,23,25);2-8H,1H3,(H2,16,18);2-5,10-11H;1H,2H3;1H4
InChIKeyKXBSSFHMUMVLPT-UHFFFAOYSA-N
MW853.63 g/mol
LogP7.63
Rot. Bonds4

About 3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne

3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne (PubChem CID 159265797) has the molecular formula C48H42BBrN8O2 and a molecular weight of 853.63 g/mol. Its IUPAC name is 3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne.

Molecular Properties

Compound Name3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne
PubChem CID159265797
Molecular FormulaC48H42BBrN8O2
Molecular Weight853.63 g/mol
Exact Mass852.27
IUPAC Name3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne
SMILESC.C#CC#CC.CC1(c2cccc(-c3cccc(C#N)c3)c2)N=C(N)c2ncccc21.CC1(c2cccc(Br)c2)N=C(N)c2ncccc21.[C-]#[N+]c1cccc(B(O)O)c1
InChIInChI=1S/C21H16N4.C14H12BrN3.C7H6BNO2.C5H4.CH4/c1-21(18-9-4-10-24-19(18)20(23)25-21)17-8-3-7-16(12-17)15-6-2-5-14(11-15)13-22;1-14(9-4-2-5-10(15)8-9)11-6-3-7-17-12(11)13(16)18-14;1-9-7-4-2-3-6(5-7)8(10)11;1-3-5-4-2;/h2-12H,1H3,(H2,23,25);2-8H,1H3,(H2,16,18);2-5,10-11H;1H,2H3;1H4
InChIKeyKXBSSFHMUMVLPT-UHFFFAOYSA-N
XLogP7.63
TPSA171.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.63
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-Bromophenyl)-3,4-dimethylpyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]-3,4-dimethylpyridine
CID 157063490
2-(3-Bromophenyl)-5-methylpyridine;5-methyl-2-[3-(2-methylphenyl)phenyl]pyridine;(2-methylphenyl)boronic acid
CID 158177003
2-(3-Bromophenyl)pyridine;(3,5-dimethylphenyl)boronic acid;2-[3-(3,5-dimethylphenyl)phenyl]pyridine
CID 158744925
3-[3-(7-Amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne;thiophosphorosomethane
CID 159649796
5-[3-(3-Amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane
CID 160301124
2-(3-Bromophenyl)-5-methylpyridine;5-methyl-2-(3-phenylphenyl)pyridine;phenylboronic acid
CID 160458757
2-(3-Bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine
CID 160631006
5-[3-(3-Amino-1-pyridin-4-ylisoindol-1-yl)phenyl]pyridine-3-carbonitrile;3-(3-bromophenyl)-3-pyridin-4-ylisoindol-1-amine;6-bromopyridine-3-carbonitrile;methane
CID 160990578
2-(3-Bromophenyl)pyridine;(3,5-diethylphenyl)boronic acid;2-[3-(3,5-diethylphenyl)phenyl]pyridine
CID 161100488
2-(3-Bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine
CID 161260205
3-[1-Azido-1-(3-bromophenyl)ethyl]pyridine-2-carbonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;but-2-yne;penta-1,3-diyne
CID 161749549
2-(3-Bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane
CID 162005451

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne?
The IUPAC name of 3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne (CID 159265797) is 3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne.
What is the SMILES notation for 3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne?
The canonical SMILES for 3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne is C.C#CC#CC.CC1(c2cccc(-c3cccc(C#N)c3)c2)N=C(N)c2ncccc21.CC1(c2cccc(Br)c2)N=C(N)c2ncccc21.[C-]#[N+]c1cccc(B(O)O)c1.
What is the InChIKey of 3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne?
The InChIKey is KXBSSFHMUMVLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4.C14H12BrN3.C7H6BNO2.C5H4.CH4/c1-21(18-9-4-10-24-19(18)20(23)25-21)17-8-3-7-16(12-17)15-6-2-5-14(11-15)13-22;1-14(9-4-2-5-10(15)8-9)11-6-3-7-17-12(11)13(16)18-14;1-9-7-4-2-3-6(5-7)8(10)11;1-3-5-4-2;/h2-12H,1H3,(H2,23,25);2-8H,1H3,(H2,16,18);2-5,10-11H;1H,2H3;1H4.
What are the key properties of 3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne?
3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne has a molecular weight of 853.63 g/mol, XLogP of 7.63, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-amino-5-methylpyrrolo[3,4-b]pyridin-5-yl)phenyl]benzonitrile;5-(3-bromophenyl)-5-methylpyrrolo[3,4-b]pyridin-7-amine;(3-isocyanophenyl)boronic acid;methane;penta-1,3-diyne is sourced from PubChem (CID 159265797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).