tert-butyl 4-amino-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-nitroso-1,4-diazepane-1-carboxylate;carbanide;N-(1,4-diazepan-1-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]-3-oxopropanenitrile;tungsten

C122H188N39O18S2W- — CID 158380921

About tert-butyl 4-amino-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-nitroso-1,4-diazepane-1-carboxylate;carbanide;N-(1,4-diazepan-1-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]-3-oxopropanenitrile;tungsten

tert-butyl 4-amino-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-nitroso-1,4-diazepane-1-carboxylate;carbanide;N-(1,4-diazepan-1-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]-3-oxopropanenitrile;tungsten (PubChem CID 158380921) has the molecular formula C122H188N39O18S2W- and a molecular weight of 2737.07 g/mol. Its IUPAC name is tert-butyl 4-amino-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-nitroso-1,4-diazepane-1-carboxylate;carbanide;N-(1,4-diazepan-1-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]-3-oxopropanenitrile;tungsten.

Molecular Properties

• Compound Name: tert-butyl 4-amino-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-nitroso-1,4-diazepane-1-carboxylate;carbanide;N-(1,4-diazepan-1-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]-3-oxopropanenitrile;tungsten
• PubChem CID: 158380921
• Molecular Formula: C122H188N39O18S2W-
• Molecular Weight: 2737.07 g/mol
• Exact Mass: 2735.40
• IUPAC Name: tert-butyl 4-amino-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-nitroso-1,4-diazepane-1-carboxylate;carbanide;N-(1,4-diazepan-1-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]-3-oxopropanenitrile;tungsten
• SMILES: CC(C)(C)OC(=O)N1CCCN(N)CC1.CC(C)(C)OC(=O)N1CCCN(N=O)CC1.CC(C)(C)OC(=O)N1CCCNCC1.CN(c1ncnc2[nH]ccc12)N1CCCN(C(=O)CC#N)CC1.CN(c1ncnc2[nH]ccc12)N1CCCN(C(=O)OC(C)(C)C)CC1.CN(c1ncnc2[nH]ccc12)N1CCCNCC1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)N4CCCN(C(=O)OC(C)(C)C)CC4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NN4CCCN(C(=O)OC(C)(C)C)CC4)ncnc32)cc1.[CH3-].[W]
• InChI: InChI=1S/C24H32N6O4S.C23H30N6O4S.C17H26N6O2.C15H19N7O.C12H18N6.C10H19N3O3.C10H21N3O2.C10H20N2O2.CH3.W/c1-18-7-9-19(10-8-18)35(32,33)30-14-11-20-21(25-17-26-22(20)30)27(5)29-13-6-12-28(15-16-29)23(31)34-24(2,3)4;1-17-6-8-18(9-7-17)34(31,32)29-13-10-19-20(24-16-25-21(19)29)26-28-12-5-11-27(14-15-28)22(30)33-23(2,3)4;1-17(2,3)25-16(24)22-8-5-9-23(11-10-22)21(4)15-13-6-7-18-14(13)19-12-20-15;1-20(15-12-4-6-17-14(12)18-11-19-15)22-8-2-7-21(9-10-22)13(23)3-5-16;1-17(18-7-2-4-13-6-8-18)12-10-3-5-14-11(10)15-9-16-12;1-10(2,3)16-9(14)12-5-4-6-13(11-15)8-7-12;1-10(2,3)15-9(14)12-5-4-6-13(11)8-7-12;1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;;/h7-11,14,17H,6,12-13,15-16H2,1-5H3;6-10,13,16H,5,11-12,14-15H2,1-4H3,(H,24,25,26);6-7,12H,5,8-11H2,1-4H3,(H,18,19,20);4,6,11H,2-3,7-10H2,1H3,(H,17,18,19);3,5,9,13H,2,4,6-8H2,1H3,(H,14,15,16);4-8H2,1-3H3;4-8,11H2,1-3H3;11H,4-8H2,1-3H3;1H3;/q;;;;;;;;-1
• InChIKey: AFIVEDUJQGBVOY-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 602.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 46
• Rotatable Bonds: 16
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2737.07
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-nitroso-1,4-diazepane-1-carboxylate;carbanide;N-(1,4-diazepan-1-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]-3-oxopropanenitrile;tungsten?

The IUPAC name of tert-butyl 4-amino-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-nitroso-1,4-diazepane-1-carboxylate;carbanide;N-(1,4-diazepan-1-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]-3-oxopropanenitrile;tungsten (CID 158380921) is tert-butyl 4-amino-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-nitroso-1,4-diazepane-1-carboxylate;carbanide;N-(1,4-diazepan-1-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]-3-oxopropanenitrile;tungsten.

What is the SMILES notation for tert-butyl 4-amino-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-nitroso-1,4-diazepane-1-carboxylate;carbanide;N-(1,4-diazepan-1-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]-3-oxopropanenitrile;tungsten?

The canonical SMILES for tert-butyl 4-amino-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-nitroso-1,4-diazepane-1-carboxylate;carbanide;N-(1,4-diazepan-1-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]-3-oxopropanenitrile;tungsten is CC(C)(C)OC(=O)N1CCCN(N)CC1.CC(C)(C)OC(=O)N1CCCN(N=O)CC1.CC(C)(C)OC(=O)N1CCCNCC1.CN(c1ncnc2[nH]ccc12)N1CCCN(C(=O)CC#N)CC1.CN(c1ncnc2[nH]ccc12)N1CCCN(C(=O)OC(C)(C)C)CC1.CN(c1ncnc2[nH]ccc12)N1CCCNCC1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)N4CCCN(C(=O)OC(C)(C)C)CC4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NN4CCCN(C(=O)OC(C)(C)C)CC4)ncnc32)cc1.[CH3-].[W].

What is the InChIKey of tert-butyl 4-amino-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-nitroso-1,4-diazepane-1-carboxylate;carbanide;N-(1,4-diazepan-1-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]-3-oxopropanenitrile;tungsten?

The InChIKey is AFIVEDUJQGBVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S.C23H30N6O4S.C17H26N6O2.C15H19N7O.C12H18N6.C10H19N3O3.C10H21N3O2.C10H20N2O2.CH3.W/c1-18-7-9-19(10-8-18)35(32,33)30-14-11-20-21(25-17-26-22(20)30)27(5)29-13-6-12-28(15-16-29)23(31)34-24(2,3)4;1-17-6-8-18(9-7-17)34(31,32)29-13-10-19-20(24-16-25-21(19)29)26-28-12-5-11-27(14-15-28)22(30)33-23(2,3)4;1-17(2,3)25-16(24)22-8-5-9-23(11-10-22)21(4)15-13-6-7-18-14(13)19-12-20-15;1-20(15-12-4-6-17-14(12)18-11-19-15)22-8-2-7-21(9-10-22)13(23)3-5-16;1-17(18-7-2-4-13-6-8-18)12-10-3-5-14-11(10)15-9-16-12;1-10(2,3)16-9(14)12-5-4-6-13(11-15)8-7-12;1-10(2,3)15-9(14)12-5-4-6-13(11)8-7-12;1-10(2,3)14-9(13)12-7-4-5-11-6-8-12;;/h7-11,14,17H,6,12-13,15-16H2,1-5H3;6-10,13,16H,5,11-12,14-15H2,1-4H3,(H,24,25,26);6-7,12H,5,8-11H2,1-4H3,(H,18,19,20);4,6,11H,2-3,7-10H2,1H3,(H,17,18,19);3,5,9,13H,2,4,6-8H2,1H3,(H,14,15,16);4-8H2,1-3H3;4-8,11H2,1-3H3;11H,4-8H2,1-3H3;1H3;/q;;;;;;;;-1;.

What are the key properties of tert-butyl 4-amino-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-nitroso-1,4-diazepane-1-carboxylate;carbanide;N-(1,4-diazepan-1-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]-3-oxopropanenitrile;tungsten?

tert-butyl 4-amino-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-nitroso-1,4-diazepane-1-carboxylate;carbanide;N-(1,4-diazepan-1-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]-3-oxopropanenitrile;tungsten has a molecular weight of 2737.07 g/mol, XLogP of 14.21, 16 rotatable bonds, 7 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-amino-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepane-1-carboxylate;tert-butyl 4-nitroso-1,4-diazepane-1-carboxylate;carbanide;N-(1,4-diazepan-1-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,4-diazepan-1-yl]-3-oxopropanenitrile;tungsten is sourced from PubChem (CID 158380921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).