dichlorotin;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;methane;methyliminophosphane;4-nitrobenzoyl chloride

C81H98Cl3F2N26O9PSn — CID 161119493

About dichlorotin;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;methane;methyliminophosphane;4-nitrobenzoyl chloride

dichlorotin;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;methane;methyliminophosphane;4-nitrobenzoyl chloride (PubChem CID 161119493) has the molecular formula C81H98Cl3F2N26O9PSn and a molecular weight of 1873.89 g/mol. Its IUPAC name is dichlorotin;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;methane;methyliminophosphane;4-nitrobenzoyl chloride.

Molecular Properties

• Compound Name: dichlorotin;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;methane;methyliminophosphane;4-nitrobenzoyl chloride
• PubChem CID: 161119493
• Molecular Formula: C81H98Cl3F2N26O9PSn
• Molecular Weight: 1873.89 g/mol
• Exact Mass: 1872.58
• IUPAC Name: dichlorotin;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;methane;methyliminophosphane;4-nitrobenzoyl chloride
• SMILES: C.CC(C)n1cnc2c(Nc3cccc(N)c3)nc(F)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(NC3CCC(N(C)C)CC3)nc21.CN(C)C1CCC(N)CC1.Cl[Sn]Cl.O=C(Cl)c1ccc([N+](=O)[O-])cc1.[H]/P=N/C
• InChI: InChI=1S/C29H35N9O3.C21H18FN7O3.C14H15FN6.C8H18N2.C7H4ClNO3.CH4NP.CH4.2ClH.Sn/c1-18(2)37-17-30-25-26(34-29(35-27(25)37)33-20-10-14-23(15-11-20)36(3)4)31-21-6-5-7-22(16-21)32-28(39)19-8-12-24(13-9-19)38(40)41;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;1-8(2)21-7-17-11-12(19-14(15)20-13(11)21)18-10-5-3-4-9(16)6-10;1-10(2)8-5-3-7(9)4-6-8;8-7(10)5-1-3-6(4-2-5)9(11)12;1-2-3;;;;/h5-9,12-13,16-18,20,23H,10-11,14-15H2,1-4H3,(H,32,39)(H2,31,33,34,35);3-12H,1-2H3,(H,25,30)(H,24,26,27);3-8H,16H2,1-2H3,(H,18,19,20);7-8H,3-6,9H2,1-2H3;1-4H;3H,1H3;1H4;2*1H;/q;;;;;;;;;+2/p-2
• InChIKey: UKTMLBXNOSVZNT-UHFFFAOYSA-L
• XLogP: 18.29
• TPSA: 454.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1873.89
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dichlorotin;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;methane;methyliminophosphane;4-nitrobenzoyl chloride?

The IUPAC name of dichlorotin;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;methane;methyliminophosphane;4-nitrobenzoyl chloride (CID 161119493) is dichlorotin;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;methane;methyliminophosphane;4-nitrobenzoyl chloride.

What is the SMILES notation for dichlorotin;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;methane;methyliminophosphane;4-nitrobenzoyl chloride?

The canonical SMILES for dichlorotin;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;methane;methyliminophosphane;4-nitrobenzoyl chloride is C.CC(C)n1cnc2c(Nc3cccc(N)c3)nc(F)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(NC3CCC(N(C)C)CC3)nc21.CN(C)C1CCC(N)CC1.Cl[Sn]Cl.O=C(Cl)c1ccc([N+](=O)[O-])cc1.[H]/P=N/C.

What is the InChIKey of dichlorotin;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;methane;methyliminophosphane;4-nitrobenzoyl chloride?

The InChIKey is UKTMLBXNOSVZNT-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H35N9O3.C21H18FN7O3.C14H15FN6.C8H18N2.C7H4ClNO3.CH4NP.CH4.2ClH.Sn/c1-18(2)37-17-30-25-26(34-29(35-27(25)37)33-20-10-14-23(15-11-20)36(3)4)31-21-6-5-7-22(16-21)32-28(39)19-8-12-24(13-9-19)38(40)41;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;1-8(2)21-7-17-11-12(19-14(15)20-13(11)21)18-10-5-3-4-9(16)6-10;1-10(2)8-5-3-7(9)4-6-8;8-7(10)5-1-3-6(4-2-5)9(11)12;1-2-3;;;;/h5-9,12-13,16-18,20,23H,10-11,14-15H2,1-4H3,(H,32,39)(H2,31,33,34,35);3-12H,1-2H3,(H,25,30)(H,24,26,27);3-8H,16H2,1-2H3,(H,18,19,20);7-8H,3-6,9H2,1-2H3;1-4H;3H,1H3;1H4;2*1H;/q;;;;;;;;;+2/p-2.

What are the key properties of dichlorotin;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;methane;methyliminophosphane;4-nitrobenzoyl chloride?

dichlorotin;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;methane;methyliminophosphane;4-nitrobenzoyl chloride has a molecular weight of 1873.89 g/mol, XLogP of 18.29, 21 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for dichlorotin;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-nitrobenzamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;N-[3-[(2-fluoro-9-propan-2-ylpurin-6-yl)amino]phenyl]-4-nitrobenzamide;3-N-(2-fluoro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;methane;methyliminophosphane;4-nitrobenzoyl chloride is sourced from PubChem (CID 161119493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).