N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[1-[6-[3-[(4-aminobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;dichlorotin;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide

C129H158BrCl3FN37O16Sn — CID 161458143

About N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[1-[6-[3-[(4-aminobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;dichlorotin;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide

N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[1-[6-[3-[(4-aminobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;dichlorotin;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide (PubChem CID 161458143) has the molecular formula C129H158BrCl3FN37O16Sn and a molecular weight of 2806.90 g/mol. Its IUPAC name is N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[1-[6-[3-[(4-aminobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;dichlorotin;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[1-[6-[3-[(4-aminobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;dichlorotin;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide
• PubChem CID: 161458143
• Molecular Formula: C129H158BrCl3FN37O16Sn
• Molecular Weight: 2806.90 g/mol
• Exact Mass: 2803.99
• IUPAC Name: N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[1-[6-[3-[(4-aminobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;dichlorotin;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide
• SMILES: CC(C)(C)OC(=O)NC1CCCNC1.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc(N3CCCC(N)C3)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(F)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc21.Cl[Sn]Cl.O=C(Cl)/C=C/CBr
• InChI: InChI=1S/C32H40N10O2.C31H37N9O5.C31H39N9O3.C21H18FN7O3.C10H20N2O2.C4H4BrClO.2ClH.Sn/c1-21(2)42-20-34-28-29(38-32(39-30(28)42)41-17-6-8-23(33)19-41)36-25-9-5-10-26(18-25)37-31(44)22-12-14-24(15-13-22)35-27(43)11-7-16-40(3)4;1-19(2)39-18-32-25-26(33-21-8-6-9-22(16-21)34-28(41)20-11-13-24(14-12-20)40(43)44)36-29(37-27(25)39)38-15-7-10-23(17-38)35-30(42)45-31(3,4)5;1-19(2)40-18-33-25-26(34-22-8-6-9-23(16-22)35-28(41)20-11-13-21(32)14-12-20)37-29(38-27(25)40)39-15-7-10-24(17-39)36-30(42)43-31(3,4)5;1-12(2)28-11-23-17-18(26-21(22)27-19(17)28)24-14-4-3-5-15(10-14)25-20(30)13-6-8-16(9-7-13)29(31)32;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;5-3-1-2-4(6)7;;;/h5,7,9-15,18,20-21,23H,6,8,16-17,19,33H2,1-4H3,(H,35,43)(H,37,44)(H,36,38,39);6,8-9,11-14,16,18-19,23H,7,10,15,17H2,1-5H3,(H,34,41)(H,35,42)(H,33,36,37);6,8-9,11-14,16,18-19,24H,7,10,15,17,32H2,1-5H3,(H,35,41)(H,36,42)(H,34,37,38);3-12H,1-2H3,(H,25,30)(H,24,26,27);8,11H,4-7H2,1-3H3,(H,12,13);1-2H,3H2;2*1H;/q;;;;;;;;+2/p-2/b11-7+;;;;;2-1+
• InChIKey: WBKZOEKDAYUGLQ-MGLXBQGJSA-L
• XLogP: 24.09
• TPSA: 663.39 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 43
• Rotatable Bonds: 34
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2806.90
LogP ≤ 5	24.09
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[1-[6-[3-[(4-aminobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;dichlorotin;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide?

The IUPAC name of N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[1-[6-[3-[(4-aminobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;dichlorotin;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide (CID 161458143) is N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[1-[6-[3-[(4-aminobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;dichlorotin;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide.

What is the SMILES notation for N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[1-[6-[3-[(4-aminobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;dichlorotin;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide?

The canonical SMILES for N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[1-[6-[3-[(4-aminobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;dichlorotin;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide is CC(C)(C)OC(=O)NC1CCCNC1.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)nc(N3CCCC(N)C3)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(F)nc21.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc21.Cl[Sn]Cl.O=C(Cl)/C=C/CBr.

What is the InChIKey of N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[1-[6-[3-[(4-aminobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;dichlorotin;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide?

The InChIKey is WBKZOEKDAYUGLQ-MGLXBQGJSA-L. The full InChI is InChI=1S/C32H40N10O2.C31H37N9O5.C31H39N9O3.C21H18FN7O3.C10H20N2O2.C4H4BrClO.2ClH.Sn/c1-21(2)42-20-34-28-29(38-32(39-30(28)42)41-17-6-8-23(33)19-41)36-25-9-5-10-26(18-25)37-31(44)22-12-14-24(15-13-22)35-27(43)11-7-16-40(3)4;1-19(2)39-18-32-25-26(33-21-8-6-9-22(16-21)34-28(41)20-11-13-24(14-12-20)40(43)44)36-29(37-27(25)39)38-15-7-10-23(17-38)35-30(42)45-31(3,4)5;1-19(2)40-18-33-25-26(34-22-8-6-9-23(16-22)35-28(41)20-11-13-21(32)14-12-20)37-29(38-27(25)40)39-15-7-10-24(17-39)36-30(42)43-31(3,4)5;1-12(2)28-11-23-17-18(26-21(22)27-19(17)28)24-14-4-3-5-15(10-14)25-20(30)13-6-8-16(9-7-13)29(31)32;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;5-3-1-2-4(6)7;;;/h5,7,9-15,18,20-21,23H,6,8,16-17,19,33H2,1-4H3,(H,35,43)(H,37,44)(H,36,38,39);6,8-9,11-14,16,18-19,23H,7,10,15,17H2,1-5H3,(H,34,41)(H,35,42)(H,33,36,37);6,8-9,11-14,16,18-19,24H,7,10,15,17,32H2,1-5H3,(H,35,41)(H,36,42)(H,34,37,38);3-12H,1-2H3,(H,25,30)(H,24,26,27);8,11H,4-7H2,1-3H3,(H,12,13);1-2H,3H2;2*1H;/q;;;;;;;;+2/p-2/b11-7+;;;;;2-1+;;;.

What are the key properties of N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[1-[6-[3-[(4-aminobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;dichlorotin;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide?

N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[1-[6-[3-[(4-aminobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;dichlorotin;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide has a molecular weight of 2806.90 g/mol, XLogP of 24.09, 34 rotatable bonds, 15 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-4-bromobut-2-enoyl chloride;tert-butyl N-[1-[6-[3-[(4-aminobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[6-[3-[(4-nitrobenzoyl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;dichlorotin;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 161458143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).