azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxypiperidine-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;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C105H109BrN22O12S — CID 159528477

About azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxypiperidine-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;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxypiperidine-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;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159528477) has the molecular formula C105H109BrN22O12S and a molecular weight of 1983.14 g/mol. Its IUPAC name is azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxypiperidine-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;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxypiperidine-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;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 159528477
• Molecular Formula: C105H109BrN22O12S
• Molecular Weight: 1983.14 g/mol
• Exact Mass: 1980.75
• IUPAC Name: azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxypiperidine-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;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C.CC(=O)c1ccc(Oc2ccccc2)cc1.CC(C)(C)OC(=O)N1CCCC(OS(C)(=O)=O)C1.N.NC=O.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCNC1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12.[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
• InChI: InChI=1S/C23H23N5O.C17H11BrN2O.C17H13N5O.C17H13N3O.C14H12O2.C11H21NO5S.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;1-20-17(12-19)16(11-18)13-7-9-15(10-8-13)21-14-5-3-2-4-6-14;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;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);2-10H,11H2;1-10H,(H3,18,19,20,21,22);2-11,20H,18H2;2-10H,1H3;9H,5-8H2,1-4H3;3H2;1H,(H3,2,3);1H,(H2,2,3);1H4;1H3/b;17-16-
• InChIKey: AVHDXZZKLOSGTK-XGXICRQHSA-N
• XLogP: 22.35
• TPSA: 515.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1983.14
LogP ≤ 5	22.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxypiperidine-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;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxypiperidine-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;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 159528477) is azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxypiperidine-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;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-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-methylsulfonyloxypiperidine-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;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxypiperidine-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;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is C.CC(=O)c1ccc(Oc2ccccc2)cc1.CC(C)(C)OC(=O)N1CCCC(OS(C)(=O)=O)C1.N.NC=O.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCNC1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12.[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-methylsulfonyloxypiperidine-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;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is AVHDXZZKLOSGTK-XGXICRQHSA-N. The full InChI is InChI=1S/C23H23N5O.C17H11BrN2O.C17H13N5O.C17H13N3O.C14H12O2.C11H21NO5S.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;1-20-17(12-19)16(11-18)13-7-9-15(10-8-13)21-14-5-3-2-4-6-14;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;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);2-10H,11H2;1-10H,(H3,18,19,20,21,22);2-11,20H,18H2;2-10H,1H3;9H,5-8H2,1-4H3;3H2;1H,(H3,2,3);1H,(H2,2,3);1H4;1H3/b;17-16-;;;;;;;;;.

What are the key properties of azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxypiperidine-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;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

azane;(E)-4-bromo-2-isocyano-3-(4-phenoxyphenyl)but-2-enenitrile;tert-butyl 3-methylsulfonyloxypiperidine-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;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1983.14 g/mol, XLogP of 22.35, 19 rotatable bonds, 10 hydrogen bond donors, and 26 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-methylsulfonyloxypiperidine-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;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159528477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).