N'-[4-[(1S)-1-aminoprop-2-enyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;2-[5-[6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[(4-fluoro-3-methylphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole;2-[1-[(4-fluoro-3-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine

C122H151Cl5F3N29O2 — CID 159402978

About N'-[4-[(1S)-1-aminoprop-2-enyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;2-[5-[6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[(4-fluoro-3-methylphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole;2-[1-[(4-fluoro-3-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine

N'-[4-[(1S)-1-aminoprop-2-enyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;2-[5-[6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[(4-fluoro-3-methylphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole;2-[1-[(4-fluoro-3-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine (PubChem CID 159402978) has the molecular formula C122H151Cl5F3N29O2 and a molecular weight of 2290.01 g/mol. Its IUPAC name is N'-[4-[(1S)-1-aminoprop-2-enyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;2-[5-[6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[(4-fluoro-3-methylphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole;2-[1-[(4-fluoro-3-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: N'-[4-[(1S)-1-aminoprop-2-enyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;2-[5-[6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[(4-fluoro-3-methylphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole;2-[1-[(4-fluoro-3-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine
• PubChem CID: 159402978
• Molecular Formula: C122H151Cl5F3N29O2
• Molecular Weight: 2290.01 g/mol
• Exact Mass: 2286.10
• IUPAC Name: N'-[4-[(1S)-1-aminoprop-2-enyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;2-[5-[6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[(4-fluoro-3-methylphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole;2-[1-[(4-fluoro-3-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine
• SMILES: C=C[C@H](N)c1cc(Cl)cc2c1nc(NCCN)n2Cc1cc(C)c(F)c(C)c1.Cc1cc(Cn2c(N3CCNCC3)nc3c(OCCN(C)C)cccc32)ccc1F.Cc1cc(Cn2c(N3CCNCC3)nc3c(OCCN4CCN(C)CC4)cccc32)ccc1F.Cc1ccc(Cn2c(N3CCNCC3)nc3c(-c4ccnn4CC(C)C)cc(Cl)cc32)cc1Cl.Cc1ccc(Cn2c(N3CCNCC3)nc3c(-c4ccnn4CCN(C)C)cc(Cl)cc32)cc1Cl
• InChI: InChI=1S/C26H31Cl2N7.C26H30Cl2N6.C26H35FN6O.C23H30FN5O.C21H25ClFN5/c1-18-4-5-19(14-22(18)28)17-34-24-16-20(27)15-21(23-6-7-30-35(23)13-12-32(2)3)25(24)31-26(34)33-10-8-29-9-11-33;1-17(2)15-34-23(6-7-30-34)21-13-20(27)14-24-25(21)31-26(32-10-8-29-9-11-32)33(24)16-19-5-4-18(3)22(28)12-19;1-20-18-21(6-7-22(20)27)19-33-23-4-3-5-24(34-17-16-31-14-12-30(2)13-15-31)25(23)29-26(33)32-10-8-28-9-11-32;1-17-15-18(7-8-19(17)24)16-29-20-5-4-6-21(30-14-13-27(2)3)22(20)26-23(29)28-11-9-25-10-12-28;1-4-17(25)16-9-15(22)10-18-20(16)27-21(26-6-5-24)28(18)11-14-7-12(2)19(23)13(3)8-14/h4-7,14-16,29H,8-13,17H2,1-3H3;4-7,12-14,17,29H,8-11,15-16H2,1-3H3;3-7,18,28H,8-17,19H2,1-2H3;4-8,15,25H,9-14,16H2,1-3H3;4,7-10,17H,1,5-6,11,24-25H2,2-3H3,(H,26,27)/t;;;;17-/m....0/s1
• InChIKey: LNOYGEXEXLDWRY-CNRGJFIBSA-N
• XLogP: 19.66
• TPSA: 281.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 34
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2290.01
LogP ≤ 5	19.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(1S)-1-aminoprop-2-enyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;2-[5-[6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[(4-fluoro-3-methylphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole;2-[1-[(4-fluoro-3-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine?

The IUPAC name of N'-[4-[(1S)-1-aminoprop-2-enyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;2-[5-[6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[(4-fluoro-3-methylphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole;2-[1-[(4-fluoro-3-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine (CID 159402978) is N'-[4-[(1S)-1-aminoprop-2-enyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;2-[5-[6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[(4-fluoro-3-methylphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole;2-[1-[(4-fluoro-3-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine.

What is the SMILES notation for N'-[4-[(1S)-1-aminoprop-2-enyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;2-[5-[6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[(4-fluoro-3-methylphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole;2-[1-[(4-fluoro-3-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine?

The canonical SMILES for N'-[4-[(1S)-1-aminoprop-2-enyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;2-[5-[6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[(4-fluoro-3-methylphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole;2-[1-[(4-fluoro-3-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine is C=C[C@H](N)c1cc(Cl)cc2c1nc(NCCN)n2Cc1cc(C)c(F)c(C)c1.Cc1cc(Cn2c(N3CCNCC3)nc3c(OCCN(C)C)cccc32)ccc1F.Cc1cc(Cn2c(N3CCNCC3)nc3c(OCCN4CCN(C)CC4)cccc32)ccc1F.Cc1ccc(Cn2c(N3CCNCC3)nc3c(-c4ccnn4CC(C)C)cc(Cl)cc32)cc1Cl.Cc1ccc(Cn2c(N3CCNCC3)nc3c(-c4ccnn4CCN(C)C)cc(Cl)cc32)cc1Cl.

What is the InChIKey of N'-[4-[(1S)-1-aminoprop-2-enyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;2-[5-[6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[(4-fluoro-3-methylphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole;2-[1-[(4-fluoro-3-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine?

The InChIKey is LNOYGEXEXLDWRY-CNRGJFIBSA-N. The full InChI is InChI=1S/C26H31Cl2N7.C26H30Cl2N6.C26H35FN6O.C23H30FN5O.C21H25ClFN5/c1-18-4-5-19(14-22(18)28)17-34-24-16-20(27)15-21(23-6-7-30-35(23)13-12-32(2)3)25(24)31-26(34)33-10-8-29-9-11-33;1-17(2)15-34-23(6-7-30-34)21-13-20(27)14-24-25(21)31-26(32-10-8-29-9-11-32)33(24)16-19-5-4-18(3)22(28)12-19;1-20-18-21(6-7-22(20)27)19-33-23-4-3-5-24(34-17-16-31-14-12-30(2)13-15-31)25(23)29-26(33)32-10-8-28-9-11-32;1-17-15-18(7-8-19(17)24)16-29-20-5-4-6-21(30-14-13-27(2)3)22(20)26-23(29)28-11-9-25-10-12-28;1-4-17(25)16-9-15(22)10-18-20(16)27-21(26-6-5-24)28(18)11-14-7-12(2)19(23)13(3)8-14/h4-7,14-16,29H,8-13,17H2,1-3H3;4-7,12-14,17,29H,8-11,15-16H2,1-3H3;3-7,18,28H,8-17,19H2,1-2H3;4-8,15,25H,9-14,16H2,1-3H3;4,7-10,17H,1,5-6,11,24-25H2,2-3H3,(H,26,27)/t;;;;17-/m....0/s1.

What are the key properties of N'-[4-[(1S)-1-aminoprop-2-enyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;2-[5-[6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[(4-fluoro-3-methylphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole;2-[1-[(4-fluoro-3-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine?

N'-[4-[(1S)-1-aminoprop-2-enyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;2-[5-[6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[(4-fluoro-3-methylphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole;2-[1-[(4-fluoro-3-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine has a molecular weight of 2290.01 g/mol, XLogP of 19.66, 34 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[(1S)-1-aminoprop-2-enyl]-6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]benzimidazol-2-yl]ethane-1,2-diamine;6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-4-[2-(2-methylpropyl)pyrazol-3-yl]-2-piperazin-1-ylbenzimidazole;2-[5-[6-chloro-1-[(3-chloro-4-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[(4-fluoro-3-methylphenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole;2-[1-[(4-fluoro-3-methylphenyl)methyl]-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 159402978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).