N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide

C113H118Cl2N30O6 — CID 158428645

IUPACN-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCCNC(=O)c1ccc2nc(-c3nc4ccc(-c5cccnc5N5CCN(C)CC5)cc4[nH]3)[nH]c2c1.CCNC(=O)c1cccc2[nH]c(-c3nc4c(C)cc(-c5cccnc5N5CCN(C)CC5)cc4[nH]3)nc12.Cc1cc(N2CCN(C)CC2)cc2[nH]c(-c3nc4c(C(=O)NC[C@@H](O)c5cccc(Cl)c5)cccc4[nH]3)nc12.Cc1cc(N2CCN(C)CC2)cc2[nH]c(-c3nc4ccc(C(=O)NC[C@@H](O)c5cccc(Cl)c5)cc4[nH]3)nc12
InChIInChI=1S/2C29H30ClN7O2.C28H30N8O.C27H28N8O/c1-17-13-20(37-11-9-36(2)10-12-37)15-23-25(17)34-28(33-23)27-32-22-8-4-7-21(26(22)35-27)29(39)31-16-24(38)18-5-3-6-19(30)14-18;1-17-12-21(37-10-8-36(2)9-11-37)15-24-26(17)35-28(34-24)27-32-22-7-6-19(14-23(22)33-27)29(39)31-16-25(38)18-4-3-5-20(30)13-18;1-4-29-28(37)20-7-5-9-21-24(20)34-25(31-21)26-32-22-16-18(15-17(2)23(22)33-26)19-8-6-10-30-27(19)36-13-11-35(3)12-14-36;1-3-28-27(36)18-7-9-21-23(16-18)33-25(31-21)24-30-20-8-6-17(15-22(20)32-24)19-5-4-10-29-26(19)35-13-11-34(2)12-14-35/h3-8,13-15,24,38H,9-12,16H2,1-2H3,(H,31,39)(H,32,35)(H,33,34);3-7,12-15,25,38H,8-11,16H2,1-2H3,(H,31,39)(H,32,33)(H,34,35);5-10,15-16H,4,11-14H2,1-3H3,(H,29,37)(H,31,34)(H,32,33);4-10,15-16H,3,11-14H2,1-2H3,(H,28,36)(H,30,32)(H,31,33)/t24-;25-;;/m11../s1
InChIKeyHBJKJKSVAGVHDD-DRLHDTCXSA-N
MW2063.30 g/mol
LogP16.21
Rot. Bonds22

About N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide

N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 158428645) has the molecular formula C113H118Cl2N30O6 and a molecular weight of 2063.30 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide
PubChem CID158428645
Molecular FormulaC113H118Cl2N30O6
Molecular Weight2063.30 g/mol
Exact Mass2060.92
IUPAC NameN-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCCNC(=O)c1ccc2nc(-c3nc4ccc(-c5cccnc5N5CCN(C)CC5)cc4[nH]3)[nH]c2c1.CCNC(=O)c1cccc2[nH]c(-c3nc4c(C)cc(-c5cccnc5N5CCN(C)CC5)cc4[nH]3)nc12.Cc1cc(N2CCN(C)CC2)cc2[nH]c(-c3nc4c(C(=O)NC[C@@H](O)c5cccc(Cl)c5)cccc4[nH]3)nc12.Cc1cc(N2CCN(C)CC2)cc2[nH]c(-c3nc4ccc(C(=O)NC[C@@H](O)c5cccc(Cl)c5)cc4[nH]3)nc12
InChIInChI=1S/2C29H30ClN7O2.C28H30N8O.C27H28N8O/c1-17-13-20(37-11-9-36(2)10-12-37)15-23-25(17)34-28(33-23)27-32-22-8-4-7-21(26(22)35-27)29(39)31-16-24(38)18-5-3-6-19(30)14-18;1-17-12-21(37-10-8-36(2)9-11-37)15-24-26(17)35-28(34-24)27-32-22-7-6-19(14-23(22)33-27)29(39)31-16-25(38)18-4-3-5-20(30)13-18;1-4-29-28(37)20-7-5-9-21-24(20)34-25(31-21)26-32-22-16-18(15-17(2)23(22)33-26)19-8-6-10-30-27(19)36-13-11-35(3)12-14-36;1-3-28-27(36)18-7-9-21-23(16-18)33-25(31-21)24-30-20-8-6-17(15-22(20)32-24)19-5-4-10-29-26(19)35-13-11-34(2)12-14-35/h3-8,13-15,24,38H,9-12,16H2,1-2H3,(H,31,39)(H,32,35)(H,33,34);3-7,12-15,25,38H,8-11,16H2,1-2H3,(H,31,39)(H,32,33)(H,34,35);5-10,15-16H,4,11-14H2,1-3H3,(H,29,37)(H,31,34)(H,32,33);4-10,15-16H,3,11-14H2,1-2H3,(H,28,36)(H,30,32)(H,31,33)/t24-;25-;;/m11../s1
InChIKeyHBJKJKSVAGVHDD-DRLHDTCXSA-N
XLogP16.21
TPSA438.00 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002063.30
LogP ≤ 516.21
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Analyze N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide (CID 158428645) is N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide is CCNC(=O)c1ccc2nc(-c3nc4ccc(-c5cccnc5N5CCN(C)CC5)cc4[nH]3)[nH]c2c1.CCNC(=O)c1cccc2[nH]c(-c3nc4c(C)cc(-c5cccnc5N5CCN(C)CC5)cc4[nH]3)nc12.Cc1cc(N2CCN(C)CC2)cc2[nH]c(-c3nc4c(C(=O)NC[C@@H](O)c5cccc(Cl)c5)cccc4[nH]3)nc12.Cc1cc(N2CCN(C)CC2)cc2[nH]c(-c3nc4ccc(C(=O)NC[C@@H](O)c5cccc(Cl)c5)cc4[nH]3)nc12.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is HBJKJKSVAGVHDD-DRLHDTCXSA-N. The full InChI is InChI=1S/2C29H30ClN7O2.C28H30N8O.C27H28N8O/c1-17-13-20(37-11-9-36(2)10-12-37)15-23-25(17)34-28(33-23)27-32-22-8-4-7-21(26(22)35-27)29(39)31-16-24(38)18-5-3-6-19(30)14-18;1-17-12-21(37-10-8-36(2)9-11-37)15-24-26(17)35-28(34-24)27-32-22-7-6-19(14-23(22)33-27)29(39)31-16-25(38)18-4-3-5-20(30)13-18;1-4-29-28(37)20-7-5-9-21-24(20)34-25(31-21)26-32-22-16-18(15-17(2)23(22)33-26)19-8-6-10-30-27(19)36-13-11-35(3)12-14-36;1-3-28-27(36)18-7-9-21-23(16-18)33-25(31-21)24-30-20-8-6-17(15-22(20)32-24)19-5-4-10-29-26(19)35-13-11-34(2)12-14-35/h3-8,13-15,24,38H,9-12,16H2,1-2H3,(H,31,39)(H,32,35)(H,33,34);3-7,12-15,25,38H,8-11,16H2,1-2H3,(H,31,39)(H,32,33)(H,34,35);5-10,15-16H,4,11-14H2,1-3H3,(H,29,37)(H,31,34)(H,32,33);4-10,15-16H,3,11-14H2,1-2H3,(H,28,36)(H,30,32)(H,31,33)/t24-;25-;;/m11../s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide?
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 2063.30 g/mol, XLogP of 16.21, 22 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-2-[4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide;N-ethyl-2-[4-methyl-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-1H-benzimidazole-4-carboxamide;N-ethyl-2-[6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-benzimidazol-2-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 158428645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).