4-(chloromethyl)benzoyl chloride;4-(chloromethyl)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;dichlorotin;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methanesulfonic acid;1-methyl-1,4-diazepane;bis(4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide);nitric acid;4-nitroaniline;2-(4-nitrophenyl)guanidine;N-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;1-pyridin-3-ylethanone;4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;hydrate

C158H172Cl5N41O22S2Sn — CID 159882914

About 4-(chloromethyl)benzoyl chloride;4-(chloromethyl)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;dichlorotin;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methanesulfonic acid;1-methyl-1,4-diazepane;bis(4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide);nitric acid;4-nitroaniline;2-(4-nitrophenyl)guanidine;N-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;1-pyridin-3-ylethanone;4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;hydrate

4-(chloromethyl)benzoyl chloride;4-(chloromethyl)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;dichlorotin;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methanesulfonic acid;1-methyl-1,4-diazepane;bis(4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide);nitric acid;4-nitroaniline;2-(4-nitrophenyl)guanidine;N-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;1-pyridin-3-ylethanone;4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;hydrate (PubChem CID 159882914) has the molecular formula C158H172Cl5N41O22S2Sn and a molecular weight of 3357.49 g/mol. Its IUPAC name is 4-(chloromethyl)benzoyl chloride;4-(chloromethyl)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;dichlorotin;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methanesulfonic acid;1-methyl-1,4-diazepane;bis(4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide);nitric acid;4-nitroaniline;2-(4-nitrophenyl)guanidine;N-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;1-pyridin-3-ylethanone;4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;hydrate.

Molecular Properties

• Compound Name: 4-(chloromethyl)benzoyl chloride;4-(chloromethyl)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;dichlorotin;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methanesulfonic acid;1-methyl-1,4-diazepane;bis(4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide);nitric acid;4-nitroaniline;2-(4-nitrophenyl)guanidine;N-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;1-pyridin-3-ylethanone;4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;hydrate
• PubChem CID: 159882914
• Molecular Formula: C158H172Cl5N41O22S2Sn
• Molecular Weight: 3357.49 g/mol
• Exact Mass: 3354.05
• IUPAC Name: 4-(chloromethyl)benzoyl chloride;4-(chloromethyl)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;dichlorotin;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methanesulfonic acid;1-methyl-1,4-diazepane;bis(4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide);nitric acid;4-nitroaniline;2-(4-nitrophenyl)guanidine;N-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;1-pyridin-3-ylethanone;4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;hydrate
• SMILES: C.CC(=O)c1cccnc1.CN(C)/C=C/C(=O)c1cccnc1.CN1CCCN(Cc2ccc(C(=O)Nc3ccc(Nc4nccc(-c5cccnc5)n4)cc3)cc2)CC1.CN1CCCN(Cc2ccc(C(=O)Nc3ccc(Nc4nccc(-c5cccnc5)n4)cc3)cc2)CC1.CN1CCCNCC1.CS(=O)(=O)O.CS(=O)(=O)O.Cl[Sn]Cl.NC(N)=Nc1ccc([N+](=O)[O-])cc1.Nc1ccc(Nc2nccc(-c3cccnc3)n2)cc1.Nc1ccc([N+](=O)[O-])cc1.O.O=C(Cl)c1ccc(CCl)cc1.O=C(Nc1ccc(Nc2nccc(-c3cccnc3)n2)cc1)c1ccc(CCl)cc1.O=[N+]([O-])O.O=[N+]([O-])c1ccc(Nc2nccc(-c3cccnc3)n2)cc1
• InChI: InChI=1S/2C29H31N7O.C23H18ClN5O.C15H11N5O2.C15H13N5.C10H12N2O.C8H6Cl2O.C7H8N4O2.C7H7NO.C6H6N2O2.C6H14N2.2CH4O3S.CH4.2ClH.HNO3.H2O.Sn/c2*1-35-16-3-17-36(19-18-35)21-22-5-7-23(8-6-22)28(37)32-25-9-11-26(12-10-25)33-29-31-15-13-27(34-29)24-4-2-14-30-20-24;24-14-16-3-5-17(6-4-16)22(30)27-19-7-9-20(10-8-19)28-23-26-13-11-21(29-23)18-2-1-12-25-15-18;21-20(22)13-5-3-12(4-6-13)18-15-17-9-7-14(19-15)11-2-1-8-16-10-11;16-12-3-5-13(6-4-12)19-15-18-9-7-14(20-15)11-2-1-8-17-10-11;1-12(2)7-5-10(13)9-4-3-6-11-8-9;9-5-6-1-3-7(4-2-6)8(10)11;8-7(9)10-5-1-3-6(4-2-5)11(12)13;1-6(9)7-3-2-4-8-5-7;7-5-1-3-6(4-2-5)8(9)10;1-8-5-2-3-7-4-6-8;2*1-5(2,3)4;;;;2-1(3)4;;/h2*2,4-15,20H,3,16-19,21H2,1H3,(H,32,37)(H,31,33,34);1-13,15H,14H2,(H,27,30)(H,26,28,29);1-10H,(H,17,18,19);1-10H,16H2,(H,18,19,20);3-8H,1-2H3;1-4H,5H2;1-4H,(H4,8,9,10);2-5H,1H3;1-4H,7H2;7H,2-6H2,1H3;2*1H3,(H,2,3,4);1H4;2*1H;(H,2,3,4);1H2;/q;;;;;;;;;;;;;;;;;;+2/p-2/b;;;;;7-5+
• InChIKey: IXLWWQSESVCABO-JVDKMGBWSA-L
• XLogP: 27.16
• TPSA: 898.73 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 50
• Rotatable Bonds: 36
• Heavy Atoms: 229
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3357.49
LogP ≤ 5	27.16
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', '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': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)benzoyl chloride;4-(chloromethyl)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;dichlorotin;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methanesulfonic acid;1-methyl-1,4-diazepane;bis(4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide);nitric acid;4-nitroaniline;2-(4-nitrophenyl)guanidine;N-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;1-pyridin-3-ylethanone;4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;hydrate?

The IUPAC name of 4-(chloromethyl)benzoyl chloride;4-(chloromethyl)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;dichlorotin;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methanesulfonic acid;1-methyl-1,4-diazepane;bis(4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide);nitric acid;4-nitroaniline;2-(4-nitrophenyl)guanidine;N-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;1-pyridin-3-ylethanone;4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;hydrate (CID 159882914) is 4-(chloromethyl)benzoyl chloride;4-(chloromethyl)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;dichlorotin;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methanesulfonic acid;1-methyl-1,4-diazepane;bis(4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide);nitric acid;4-nitroaniline;2-(4-nitrophenyl)guanidine;N-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;1-pyridin-3-ylethanone;4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;hydrate.

What is the SMILES notation for 4-(chloromethyl)benzoyl chloride;4-(chloromethyl)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;dichlorotin;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methanesulfonic acid;1-methyl-1,4-diazepane;bis(4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide);nitric acid;4-nitroaniline;2-(4-nitrophenyl)guanidine;N-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;1-pyridin-3-ylethanone;4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;hydrate?

The canonical SMILES for 4-(chloromethyl)benzoyl chloride;4-(chloromethyl)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;dichlorotin;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methanesulfonic acid;1-methyl-1,4-diazepane;bis(4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide);nitric acid;4-nitroaniline;2-(4-nitrophenyl)guanidine;N-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;1-pyridin-3-ylethanone;4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;hydrate is C.CC(=O)c1cccnc1.CN(C)/C=C/C(=O)c1cccnc1.CN1CCCN(Cc2ccc(C(=O)Nc3ccc(Nc4nccc(-c5cccnc5)n4)cc3)cc2)CC1.CN1CCCN(Cc2ccc(C(=O)Nc3ccc(Nc4nccc(-c5cccnc5)n4)cc3)cc2)CC1.CN1CCCNCC1.CS(=O)(=O)O.CS(=O)(=O)O.Cl[Sn]Cl.NC(N)=Nc1ccc([N+](=O)[O-])cc1.Nc1ccc(Nc2nccc(-c3cccnc3)n2)cc1.Nc1ccc([N+](=O)[O-])cc1.O.O=C(Cl)c1ccc(CCl)cc1.O=C(Nc1ccc(Nc2nccc(-c3cccnc3)n2)cc1)c1ccc(CCl)cc1.O=[N+]([O-])O.O=[N+]([O-])c1ccc(Nc2nccc(-c3cccnc3)n2)cc1.

What is the InChIKey of 4-(chloromethyl)benzoyl chloride;4-(chloromethyl)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;dichlorotin;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methanesulfonic acid;1-methyl-1,4-diazepane;bis(4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide);nitric acid;4-nitroaniline;2-(4-nitrophenyl)guanidine;N-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;1-pyridin-3-ylethanone;4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;hydrate?

The InChIKey is IXLWWQSESVCABO-JVDKMGBWSA-L. The full InChI is InChI=1S/2C29H31N7O.C23H18ClN5O.C15H11N5O2.C15H13N5.C10H12N2O.C8H6Cl2O.C7H8N4O2.C7H7NO.C6H6N2O2.C6H14N2.2CH4O3S.CH4.2ClH.HNO3.H2O.Sn/c2*1-35-16-3-17-36(19-18-35)21-22-5-7-23(8-6-22)28(37)32-25-9-11-26(12-10-25)33-29-31-15-13-27(34-29)24-4-2-14-30-20-24;24-14-16-3-5-17(6-4-16)22(30)27-19-7-9-20(10-8-19)28-23-26-13-11-21(29-23)18-2-1-12-25-15-18;21-20(22)13-5-3-12(4-6-13)18-15-17-9-7-14(19-15)11-2-1-8-16-10-11;16-12-3-5-13(6-4-12)19-15-18-9-7-14(20-15)11-2-1-8-17-10-11;1-12(2)7-5-10(13)9-4-3-6-11-8-9;9-5-6-1-3-7(4-2-6)8(10)11;8-7(9)10-5-1-3-6(4-2-5)11(12)13;1-6(9)7-3-2-4-8-5-7;7-5-1-3-6(4-2-5)8(9)10;1-8-5-2-3-7-4-6-8;2*1-5(2,3)4;;;;2-1(3)4;;/h2*2,4-15,20H,3,16-19,21H2,1H3,(H,32,37)(H,31,33,34);1-13,15H,14H2,(H,27,30)(H,26,28,29);1-10H,(H,17,18,19);1-10H,16H2,(H,18,19,20);3-8H,1-2H3;1-4H,5H2;1-4H,(H4,8,9,10);2-5H,1H3;1-4H,7H2;7H,2-6H2,1H3;2*1H3,(H,2,3,4);1H4;2*1H;(H,2,3,4);1H2;/q;;;;;;;;;;;;;;;;;;+2/p-2/b;;;;;7-5+;;;;;;;;;;;;;.

What are the key properties of 4-(chloromethyl)benzoyl chloride;4-(chloromethyl)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;dichlorotin;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methanesulfonic acid;1-methyl-1,4-diazepane;bis(4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide);nitric acid;4-nitroaniline;2-(4-nitrophenyl)guanidine;N-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;1-pyridin-3-ylethanone;4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;hydrate?

4-(chloromethyl)benzoyl chloride;4-(chloromethyl)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;dichlorotin;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methanesulfonic acid;1-methyl-1,4-diazepane;bis(4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide);nitric acid;4-nitroaniline;2-(4-nitrophenyl)guanidine;N-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;1-pyridin-3-ylethanone;4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;hydrate has a molecular weight of 3357.49 g/mol, XLogP of 27.16, 36 rotatable bonds, 16 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(chloromethyl)benzoyl chloride;4-(chloromethyl)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;dichlorotin;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;methane;methanesulfonic acid;1-methyl-1,4-diazepane;bis(4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide);nitric acid;4-nitroaniline;2-(4-nitrophenyl)guanidine;N-(4-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine;1-pyridin-3-ylethanone;4-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,4-diamine;hydrate is sourced from PubChem (CID 159882914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).