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

C49H45BBrN8O2PS — CID 159649796

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;thiophosphorosomethane
SMILESC.C#CC#CC.CC1(c2cccc(-c3cccc(C#N)c3)c2)N=C(N)c2ncccc21.CC1(c2cccc(Br)c2)N=C(N)c2ncccc21.CP=S.[C-]#[N+]c1cccc(B(O)O)c1
InChIInChI=1S/C21H16N4.C14H12BrN3.C7H6BNO2.C5H4.CH3PS.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;1-2-3;/h2-12H,1H3,(H2,23,25);2-8H,1H3,(H2,16,18);2-5,10-11H;1H,2H3;1H3;1H4
InChIKeyMRKJBNDKAMEZLT-UHFFFAOYSA-N
MW931.71 g/mol
LogP8.65
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;thiophosphorosomethane

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 (PubChem CID 159649796) has the molecular formula C49H45BBrN8O2PS and a molecular weight of 931.71 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;thiophosphorosomethane.

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;thiophosphorosomethane
PubChem CID159649796
Molecular FormulaC49H45BBrN8O2PS
Molecular Weight931.71 g/mol
Exact Mass930.24
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;thiophosphorosomethane
SMILESC.C#CC#CC.CC1(c2cccc(-c3cccc(C#N)c3)c2)N=C(N)c2ncccc21.CC1(c2cccc(Br)c2)N=C(N)c2ncccc21.CP=S.[C-]#[N+]c1cccc(B(O)O)c1
InChIInChI=1S/C21H16N4.C14H12BrN3.C7H6BNO2.C5H4.CH3PS.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;1-2-3;/h2-12H,1H3,(H2,23,25);2-8H,1H3,(H2,16,18);2-5,10-11H;1H,2H3;1H3;1H4
InChIKeyMRKJBNDKAMEZLT-UHFFFAOYSA-N
XLogP8.65
TPSA171.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.71
LogP ≤ 58.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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

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;thiophosphorosomethane?
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;thiophosphorosomethane (CID 159649796) 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;thiophosphorosomethane.
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;thiophosphorosomethane?
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;thiophosphorosomethane is C.C#CC#CC.CC1(c2cccc(-c3cccc(C#N)c3)c2)N=C(N)c2ncccc21.CC1(c2cccc(Br)c2)N=C(N)c2ncccc21.CP=S.[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;thiophosphorosomethane?
The InChIKey is MRKJBNDKAMEZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4.C14H12BrN3.C7H6BNO2.C5H4.CH3PS.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;1-2-3;/h2-12H,1H3,(H2,23,25);2-8H,1H3,(H2,16,18);2-5,10-11H;1H,2H3;1H3;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;thiophosphorosomethane?
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 has a molecular weight of 931.71 g/mol, XLogP of 8.65, 4 rotatable bonds, 4 hydrogen bond donors, and 10 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;thiophosphorosomethane is sourced from PubChem (CID 159649796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).