azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C106H109BrN21O12S+ — CID 160516632

IUPACazane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC.CC(=O)c1ccc(Oc2ccccc2)cc1.CC(C)(C)OC(=O)N1CC[CH+]C(OS(C)(=O)=O)C1.N.NC=O.Nc1ncnc2[nH]cc(-c3ccc(Oc4ccccc4)cc3)c12.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCNC1.[C-]#[N+]/C(C#N)=C(/CBr)c1ccc(Oc2ccccc2)cc1.[C-]#[N+]CC#N.[C-]#[N+]c1c(-c2ccc(Oc3ccccc3)cc2)c[nH]c1N.[H]/N=C/N
InChIInChI=1S/C23H23N5O.C18H14N4O.C17H11BrN2O.C17H13N3O.C14H12O2.C11H20NO5S.C3H2N2.CH4N2.CH3NO.CH4.H3N/c24-22-21-20(14-28(23(21)27-15-26-22)17-5-4-12-25-13-17)16-8-10-19(11-9-16)29-18-6-2-1-3-7-18;19-17-16-15(10-20-18(16)22-11-21-17)12-6-8-14(9-7-12)23-13-4-2-1-3-5-13;1-20-17(12-19)16(11-18)13-7-9-15(10-8-13)21-14-5-3-2-4-6-14;1-19-16-15(11-20-17(16)18)12-7-9-14(10-8-12)21-13-5-3-2-4-6-13;1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13;1-11(2,3)16-10(13)12-7-5-6-9(8-12)17-18(4,14)15;1-5-3-2-4;2*2-1-3;;/h1-3,6-11,14-15,17,25H,4-5,12-13H2,(H2,24,26,27);1-11H,(H3,19,20,21,22);2-10H,11H2;2-11,20H,18H2;2-10H,1H3;6,9H,5,7-8H2,1-4H3;3H2;1H,(H3,2,3);1H,(H2,2,3);1H4;1H3/q;;;;;+1;;;;;/b;;17-16-;;;;;;;;
InChIKeyRWYWWYQYSJOJDR-MOWMXJRNSA-N
MW1981.14 g/mol
LogP22.77
Rot. Bonds19

About azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 160516632) has the molecular formula C106H109BrN21O12S+ and a molecular weight of 1981.14 g/mol. Its IUPAC name is azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Nameazane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID160516632
Molecular FormulaC106H109BrN21O12S+
Molecular Weight1981.14 g/mol
Exact Mass1978.75
IUPAC Nameazane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC.CC(=O)c1ccc(Oc2ccccc2)cc1.CC(C)(C)OC(=O)N1CC[CH+]C(OS(C)(=O)=O)C1.N.NC=O.Nc1ncnc2[nH]cc(-c3ccc(Oc4ccccc4)cc3)c12.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCNC1.[C-]#[N+]/C(C#N)=C(/CBr)c1ccc(Oc2ccccc2)cc1.[C-]#[N+]CC#N.[C-]#[N+]c1c(-c2ccc(Oc3ccccc3)cc2)c[nH]c1N.[H]/N=C/N
InChIInChI=1S/C23H23N5O.C18H14N4O.C17H11BrN2O.C17H13N3O.C14H12O2.C11H20NO5S.C3H2N2.CH4N2.CH3NO.CH4.H3N/c24-22-21-20(14-28(23(21)27-15-26-22)17-5-4-12-25-13-17)16-8-10-19(11-9-16)29-18-6-2-1-3-7-18;19-17-16-15(10-20-18(16)22-11-21-17)12-6-8-14(9-7-12)23-13-4-2-1-3-5-13;1-20-17(12-19)16(11-18)13-7-9-15(10-8-13)21-14-5-3-2-4-6-14;1-19-16-15(11-20-17(16)18)12-7-9-14(10-8-12)21-13-5-3-2-4-6-13;1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13;1-11(2,3)16-10(13)12-7-5-6-9(8-12)17-18(4,14)15;1-5-3-2-4;2*2-1-3;;/h1-3,6-11,14-15,17,25H,4-5,12-13H2,(H2,24,26,27);1-11H,(H3,19,20,21,22);2-10H,11H2;2-11,20H,18H2;2-10H,1H3;6,9H,5,7-8H2,1-4H3;3H2;1H,(H3,2,3);1H,(H2,2,3);1H4;1H3/q;;;;;+1;;;;;/b;;17-16-;;;;;;;;
InChIKeyRWYWWYQYSJOJDR-MOWMXJRNSA-N
XLogP22.77
TPSA502.91 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001981.14
LogP ≤ 522.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 160516632) is azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C.CC(=O)c1ccc(Oc2ccccc2)cc1.CC(C)(C)OC(=O)N1CC[CH+]C(OS(C)(=O)=O)C1.N.NC=O.Nc1ncnc2[nH]cc(-c3ccc(Oc4ccccc4)cc3)c12.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCNC1.[C-]#[N+]/C(C#N)=C(/CBr)c1ccc(Oc2ccccc2)cc1.[C-]#[N+]CC#N.[C-]#[N+]c1c(-c2ccc(Oc3ccccc3)cc2)c[nH]c1N.[H]/N=C/N.
What is the InChIKey of azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RWYWWYQYSJOJDR-MOWMXJRNSA-N. The full InChI is InChI=1S/C23H23N5O.C18H14N4O.C17H11BrN2O.C17H13N3O.C14H12O2.C11H20NO5S.C3H2N2.CH4N2.CH3NO.CH4.H3N/c24-22-21-20(14-28(23(21)27-15-26-22)17-5-4-12-25-13-17)16-8-10-19(11-9-16)29-18-6-2-1-3-7-18;19-17-16-15(10-20-18(16)22-11-21-17)12-6-8-14(9-7-12)23-13-4-2-1-3-5-13;1-20-17(12-19)16(11-18)13-7-9-15(10-8-13)21-14-5-3-2-4-6-14;1-19-16-15(11-20-17(16)18)12-7-9-14(10-8-12)21-13-5-3-2-4-6-13;1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13;1-11(2,3)16-10(13)12-7-5-6-9(8-12)17-18(4,14)15;1-5-3-2-4;2*2-1-3;;/h1-3,6-11,14-15,17,25H,4-5,12-13H2,(H2,24,26,27);1-11H,(H3,19,20,21,22);2-10H,11H2;2-11,20H,18H2;2-10H,1H3;6,9H,5,7-8H2,1-4H3;3H2;1H,(H3,2,3);1H,(H2,2,3);1H4;1H3/q;;;;;+1;;;;;/b;;17-16-;;;;;;;;.
What are the key properties of azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1981.14 g/mol, XLogP of 22.77, 19 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxy-3,4,5,6-tetrahydro-2H-pyridin-4-ylium-1-carboxylate;formamide;2-isocyanoacetonitrile;3-isocyano-4-(4-phenoxyphenyl)-1H-pyrrol-2-amine;methane;methanimidamide;1-(4-phenoxyphenyl)ethanone;5-(4-phenoxyphenyl)-7-piperidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine;5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 160516632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).