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

C78H87N13O5 — CID 157247934

IUPAC4-[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
SMILESCCCN(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.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;1-25(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;3-13,19-21,23,34,38,44-45H,14-18,22,24H2,1-2H3,(H,39,41)
InChIKeyAVZTZOQDGXYZIV-UHFFFAOYSA-N
MW1286.64 g/mol
LogP13.73
Rot. Bonds32

About 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-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 157247934) has the molecular formula C78H87N13O5 and a molecular weight of 1286.64 g/mol. Its IUPAC name is 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-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 CID157247934
Molecular FormulaC78H87N13O5
Molecular Weight1286.64 g/mol
Exact Mass1285.70
IUPAC Name4-[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
SMILESCCCN(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.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;1-25(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;3-13,19-21,23,34,38,44-45H,14-18,22,24H2,1-2H3,(H,39,41)
InChIKeyAVZTZOQDGXYZIV-UHFFFAOYSA-N
XLogP13.73
TPSA209.40 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.64
LogP ≤ 513.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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-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-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
CID 136937085
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 136937098
2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]acetamide
CID 136937118
2-cyclohexyl-N-[3-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-methylphenyl]acetamide
CID 145032849
2-cyclohexyl-N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-6-methyl-1H-indazol-5-yl]-3-pyridinyl]acetamide
CID 145035075
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-[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

Frequently Asked Questions

What is the IUPAC name of 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-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 157247934) is 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-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-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 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-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 AVZTZOQDGXYZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N7O.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;1-25(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;3-13,19-21,23,34,38,44-45H,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-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-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 1286.64 g/mol, XLogP of 13.73, 32 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 157247934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).