2-[[5-chloro-2-[4-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C113H133Cl5N31O10S5+ — CID 162197870

About 2-[[5-chloro-2-[4-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[5-chloro-2-[4-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 162197870) has the molecular formula C113H133Cl5N31O10S5+ and a molecular weight of 2423.11 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[4-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
• PubChem CID: 162197870
• Molecular Formula: C113H133Cl5N31O10S5+
• Molecular Weight: 2423.11 g/mol
• Exact Mass: 2418.79
• IUPAC Name: 2-[[5-chloro-2-[4-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
• SMILES: C=C1C=CC(=Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)C=C1.CN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCCCC3)cc2)ncc1Cl.CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCCCC3)cc2)ncc1Cl.CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)ncc1Cl.CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CC[N+](C)(C)CC3)cc2)ncc1Cl
• InChI: InChI=1S/C24H31ClN7O2S.C24H29ClN6O2S.C23H28ClN7O2S.C23H27ClN6O2S.C19H18ClN5O2S/c1-26-35(33,34)22-7-5-4-6-21(22)29-23-20(25)16-27-24(30-23)28-19-10-8-18(9-11-19)17-31-12-14-32(2,3)15-13-31;1-30(2)34(32,33)22-9-5-4-8-21(22)28-23-20(25)16-26-24(29-23)27-19-12-10-18(11-13-19)17-31-14-6-3-7-15-31;1-25-34(32,33)21-6-4-3-5-20(21)28-22-19(24)15-26-23(29-22)27-18-9-7-17(8-10-18)16-31-13-11-30(2)12-14-31;1-25-33(31,32)21-8-4-3-7-20(21)28-22-19(24)15-26-23(29-22)27-18-11-9-17(10-12-18)16-30-13-5-2-6-14-30;1-13-8-10-14(11-9-13)22-19-21-12-15(20)18(24-19)23-16-6-4-5-7-17(16)28(26,27)25(2)3/h4-11,16,26H,12-15,17H2,1-3H3,(H2,27,28,29,30);4-5,8-13,16H,3,6-7,14-15,17H2,1-2H3,(H2,26,27,28,29);3-10,15,25H,11-14,16H2,1-2H3,(H2,26,27,28,29);3-4,7-12,15,25H,2,5-6,13-14,16H2,1H3,(H2,26,27,28,29);4-12H,1H2,2-3H3,(H,21,23,24)/q+1
• InChIKey: ZREOPUSNAMHSSM-UHFFFAOYSA-N
• XLogP: 19.93
• TPSA: 479.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 37
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2423.11
LogP ≤ 5	19.93
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?

The IUPAC name of 2-[[5-chloro-2-[4-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 162197870) is 2-[[5-chloro-2-[4-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

What is the SMILES notation for 2-[[5-chloro-2-[4-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?

The canonical SMILES for 2-[[5-chloro-2-[4-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is C=C1C=CC(=Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)C=C1.CN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCCCC3)cc2)ncc1Cl.CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCCCC3)cc2)ncc1Cl.CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)ncc1Cl.CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CC[N+](C)(C)CC3)cc2)ncc1Cl.

What is the InChIKey of 2-[[5-chloro-2-[4-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?

The InChIKey is ZREOPUSNAMHSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN7O2S.C24H29ClN6O2S.C23H28ClN7O2S.C23H27ClN6O2S.C19H18ClN5O2S/c1-26-35(33,34)22-7-5-4-6-21(22)29-23-20(25)16-27-24(30-23)28-19-10-8-18(9-11-19)17-31-12-14-32(2,3)15-13-31;1-30(2)34(32,33)22-9-5-4-8-21(22)28-23-20(25)16-26-24(29-23)27-19-12-10-18(11-13-19)17-31-14-6-3-7-15-31;1-25-34(32,33)21-6-4-3-5-20(21)28-22-19(24)15-26-23(29-22)27-18-9-7-17(8-10-18)16-31-13-11-30(2)12-14-31;1-25-33(31,32)21-8-4-3-7-20(21)28-22-19(24)15-26-23(29-22)27-18-11-9-17(10-12-18)16-30-13-5-2-6-14-30;1-13-8-10-14(11-9-13)22-19-21-12-15(20)18(24-19)23-16-6-4-5-7-17(16)28(26,27)25(2)3/h4-11,16,26H,12-15,17H2,1-3H3,(H2,27,28,29,30);4-5,8-13,16H,3,6-7,14-15,17H2,1-2H3,(H2,26,27,28,29);3-10,15,25H,11-14,16H2,1-2H3,(H2,26,27,28,29);3-4,7-12,15,25H,2,5-6,13-14,16H2,1H3,(H2,26,27,28,29);4-12H,1H2,2-3H3,(H,21,23,24)/q+1;;;;.

What are the key properties of 2-[[5-chloro-2-[4-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?

2-[[5-chloro-2-[4-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 2423.11 g/mol, XLogP of 19.93, 37 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[4-[(4,4-dimethylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[(4-methylidenecyclohexa-2,5-dien-1-ylidene)amino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[[5-chloro-2-[4-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 162197870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).