4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one

C117H130N20O8 — CID 159995646

IUPAC4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one
SMILESCC(=O)CC(NCc1ccc(-c2ccncc2)cc1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCCn1ccnc1.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(-c5ccncc5)cc4)ccc3n2CCCn2ccnc2)cc1.COc1cccc(Cn2c(-c3ccc(N(CCO)CCO)cc3)nc3cc(C(CC(C)=O)NCc4ccc5[nH]ncc5c4)ccc32)c1
InChIInChI=1S/C41H47N7O.C39H43N7O3.C37H40N6O4/c1-4-22-47(23-5-2)37-14-11-35(12-15-37)41-45-39-28-36(13-16-40(39)48(41)25-6-24-46-26-21-43-30-46)38(27-31(3)49)44-29-32-7-9-33(10-8-32)34-17-19-42-20-18-34;1-29(49)25-36(42-27-30-3-5-31(6-4-30)32-13-15-40-16-14-32)34-9-12-38-37(26-34)43-39(46(38)19-2-18-44-20-17-41-28-44)33-7-10-35(11-8-33)45(21-23-47)22-24-48;1-25(46)18-34(38-22-26-6-12-33-30(19-26)23-39-41-33)29-9-13-36-35(21-29)40-37(43(36)24-27-4-3-5-32(20-27)47-2)28-7-10-31(11-8-28)42(14-16-44)15-17-45/h7-21,26,28,30,38,44H,4-6,22-25,27,29H2,1-3H3;3-17,20,26,28,36,42,47-48H,2,18-19,21-25,27H2,1H3;3-13,19-21,23,34,38,44-45H,14-18,22,24H2,1-2H3,(H,39,41)
InChIKeyOHMYQLIESBGQBY-UHFFFAOYSA-N
MW1944.46 g/mol
LogP19.38
Rot. Bonds49

About 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one

4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one (PubChem CID 159995646) has the molecular formula C117H130N20O8 and a molecular weight of 1944.46 g/mol. Its IUPAC name is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one.

Molecular Properties

Compound Name4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one
PubChem CID159995646
Molecular FormulaC117H130N20O8
Molecular Weight1944.46 g/mol
Exact Mass1943.04
IUPAC Name4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one
SMILESCC(=O)CC(NCc1ccc(-c2ccncc2)cc1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCCn1ccnc1.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(-c5ccncc5)cc4)ccc3n2CCCn2ccnc2)cc1.COc1cccc(Cn2c(-c3ccc(N(CCO)CCO)cc3)nc3cc(C(CC(C)=O)NCc4ccc5[nH]ncc5c4)ccc32)c1
InChIInChI=1S/C41H47N7O.C39H43N7O3.C37H40N6O4/c1-4-22-47(23-5-2)37-14-11-35(12-15-37)41-45-39-28-36(13-16-40(39)48(41)25-6-24-46-26-21-43-30-46)38(27-31(3)49)44-29-32-7-9-33(10-8-32)34-17-19-42-20-18-34;1-29(49)25-36(42-27-30-3-5-31(6-4-30)32-13-15-40-16-14-32)34-9-12-38-37(26-34)43-39(46(38)19-2-18-44-20-17-41-28-44)33-7-10-35(11-8-33)45(21-23-47)22-24-48;1-25(46)18-34(38-22-26-6-12-33-30(19-26)23-39-41-33)29-9-13-36-35(21-29)40-37(43(36)24-27-4-3-5-32(20-27)47-2)28-7-10-31(11-8-28)42(14-16-44)15-17-45/h7-21,26,28,30,38,44H,4-6,22-25,27,29H2,1-3H3;3-17,20,26,28,36,42,47-48H,2,18-19,21-25,27H2,1H3;3-13,19-21,23,34,38,44-45H,14-18,22,24H2,1-2H3,(H,39,41)
InChIKeyOHMYQLIESBGQBY-UHFFFAOYSA-N
XLogP19.38
TPSA330.73 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds49
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001944.46
LogP ≤ 519.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one with MolForge

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Related Compounds

3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
CID 131987010
N-[[5-[1-[1-[2-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-indazol-3-yl)-1H-indol-4-yl]phenoxy]ethyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137088523
N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 145249347
4-amino-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one
CID 157459106
4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]butan-2-one
CID 158161582
4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(cyclohexylmethylamino)butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one
CID 158288078
4-[4-amino-5-(7-ethyl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(1H-indol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(1-methylindol-6-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(trifluoromethoxy)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
CID 160868958
4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-(cyclohexylmethylamino)-4-[2-(4-morpholin-4-ylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]butan-2-one;4-[1-[3-(dimethylamino)propyl]-2-[4-(dipropylamino)phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one
CID 161318656
1-[(2R)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-7-(1H-pyrazol-5-yl)benzimidazole-5-carboxamide;1-[(2S)-butan-2-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-2-(difluoromethyl)-7-pyrimidin-5-ylbenzimidazole-5-carboxamide;1-[(2R)-butan-2-yl]-2-(difluoromethyl)-7-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carboxamide;(1R,4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-hydroxy-1-methyl-9-pyridin-3-yl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 161984794
5-methoxy-N-[5-[6-[[2-methoxyethyl(methyl)amino]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-[4-[2-[1-[[2-[4-[[5-methoxy-2-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]-3H-benzimidazol-5-yl]methyl]piperidin-4-yl]cyclopropyl]phenyl]pyrimidin-4-amine
CID 170620013
4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one
CID 158161583
3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
CID 131987005

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one?
The IUPAC name of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one (CID 159995646) is 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one.
What is the SMILES notation for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one?
The canonical SMILES for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one is CC(=O)CC(NCc1ccc(-c2ccncc2)cc1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCCn1ccnc1.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(-c5ccncc5)cc4)ccc3n2CCCn2ccnc2)cc1.COc1cccc(Cn2c(-c3ccc(N(CCO)CCO)cc3)nc3cc(C(CC(C)=O)NCc4ccc5[nH]ncc5c4)ccc32)c1.
What is the InChIKey of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one?
The InChIKey is OHMYQLIESBGQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N7O.C39H43N7O3.C37H40N6O4/c1-4-22-47(23-5-2)37-14-11-35(12-15-37)41-45-39-28-36(13-16-40(39)48(41)25-6-24-46-26-21-43-30-46)38(27-31(3)49)44-29-32-7-9-33(10-8-32)34-17-19-42-20-18-34;1-29(49)25-36(42-27-30-3-5-31(6-4-30)32-13-15-40-16-14-32)34-9-12-38-37(26-34)43-39(46(38)19-2-18-44-20-17-41-28-44)33-7-10-35(11-8-33)45(21-23-47)22-24-48;1-25(46)18-34(38-22-26-6-12-33-30(19-26)23-39-41-33)29-9-13-36-35(21-29)40-37(43(36)24-27-4-3-5-32(20-27)47-2)28-7-10-31(11-8-28)42(14-16-44)15-17-45/h7-21,26,28,30,38,44H,4-6,22-25,27,29H2,1-3H3;3-17,20,26,28,36,42,47-48H,2,18-19,21-25,27H2,1H3;3-13,19-21,23,34,38,44-45H,14-18,22,24H2,1-2H3,(H,39,41).
What are the key properties of 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one?
4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one has a molecular weight of 1944.46 g/mol, XLogP of 19.38, 49 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one is sourced from PubChem (CID 159995646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).