4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one

C116H137N19O6S — CID 162144977

IUPAC4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]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)NCc4ccc5[nH]ccc5c4)ccc3n2CCc2ccc(CO)cc2)cc1.CCCN(CCO)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(-c5ccn[nH]5)s4)ccc3n2CCCN(C)C)cc1.CCCN(CCO)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(-c5ccncc5)cc4)ccc3n2CCCn2ccnc2)cc1
InChIInChI=1S/C41H47N5O2.C40H45N7O2.C35H45N7O2S/c1-4-21-45(22-5-2)36-14-11-33(12-15-36)41-44-39-26-34(13-17-40(39)46(41)23-19-30-6-8-31(28-47)9-7-30)38(24-29(3)48)43-27-32-10-16-37-35(25-32)18-20-42-37;1-3-20-46(24-25-48)36-12-9-34(10-13-36)40-44-38-27-35(11-14-39(38)47(40)22-4-21-45-23-19-42-29-45)37(26-30(2)49)43-28-31-5-7-32(8-6-31)33-15-17-41-18-16-33;1-5-17-41(20-21-43)28-10-7-26(8-11-28)35-38-32-23-27(9-13-33(32)42(35)19-6-18-40(3)4)31(22-25(2)44)36-24-29-12-14-34(45-29)30-15-16-37-39-30/h6-18,20,25-26,38,42-43,47H,4-5,19,21-24,27-28H2,1-3H3;5-19,23,27,29,37,43,48H,3-4,20-22,24-26,28H2,1-2H3;7-16,23,31,36,43H,5-6,17-22,24H2,1-4H3,(H,37,39)
InChIKeyZKKWDVITGCKUDH-UHFFFAOYSA-N
MW1925.57 g/mol
LogP21.55
Rot. Bonds50

About 4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one

4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one (PubChem CID 162144977) has the molecular formula C116H137N19O6S and a molecular weight of 1925.57 g/mol. Its IUPAC name is 4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one.

Molecular Properties

Compound Name4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one
PubChem CID162144977
Molecular FormulaC116H137N19O6S
Molecular Weight1925.57 g/mol
Exact Mass1924.07
IUPAC Name4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]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)NCc4ccc5[nH]ccc5c4)ccc3n2CCc2ccc(CO)cc2)cc1.CCCN(CCO)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(-c5ccn[nH]5)s4)ccc3n2CCCN(C)C)cc1.CCCN(CCO)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(-c5ccncc5)cc4)ccc3n2CCCn2ccnc2)cc1
InChIInChI=1S/C41H47N5O2.C40H45N7O2.C35H45N7O2S/c1-4-21-45(22-5-2)36-14-11-33(12-15-36)41-44-39-26-34(13-17-40(39)46(41)23-19-30-6-8-31(28-47)9-7-30)38(24-29(3)48)43-27-32-10-16-37-35(25-32)18-20-42-37;1-3-20-46(24-25-48)36-12-9-34(10-13-36)40-44-38-27-35(11-14-39(38)47(40)22-4-21-45-23-19-42-29-45)37(26-30(2)49)43-28-31-5-7-32(8-6-31)33-15-17-41-18-16-33;1-5-17-41(20-21-43)28-10-7-26(8-11-28)35-38-32-23-27(9-13-33(32)42(35)19-6-18-40(3)4)31(22-25(2)44)36-24-29-12-14-34(45-29)30-15-16-37-39-30/h6-18,20,25-26,38,42-43,47H,4-5,19,21-24,27-28H2,1-3H3;5-19,23,27,29,37,43,48H,3-4,20-22,24-26,28H2,1-2H3;7-16,23,31,36,43H,5-6,17-22,24H2,1-4H3,(H,37,39)
InChIKeyZKKWDVITGCKUDH-UHFFFAOYSA-N
XLogP21.55
TPSA289.59 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds50
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001925.57
LogP ≤ 521.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]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

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-[[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-[5-[2-[5-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-2-yl]ethanone
CID 137109401
1-[5-[2-[5-[5-[[hydroxy(phenyl)methyl]amino]-3-pyridinyl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone
CID 137286964
[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-[[3-[2-[5-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-1,3-thiazol-2-yl]morpholin-4-yl]cyclohexyl]amino]methanol
CID 137387809
3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
CID 153423683
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
4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one
CID 157820854
7-benzyl-1-(3-piperidin-1-ylpropyl)-2-(4-pyridin-4-ylphenyl)-5H-imidazo[4,5-g]quinoxalin-6-one;3-[2-[5-(1-fluoroethyl)-1H-thieno[3,2-c]pyrazol-3-yl]-3H-inden-5-yl]pentan-3-ol;methane;3-(6-methyl-1H-inden-2-yl)-N-pyrrolidin-3-yl-1H-isoindol-5-amine;2-[2-(1H-thieno[3,2-c]pyrazol-3-yl)-3H-inden-5-yl]propan-2-ol
CID 158977109
4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one
CID 159470664
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
4-[[1-(benzenesulfonyl)pyrrol-2-yl]methylamino]-4-[2-[4-(dipropylamino)phenyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-5-yl]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one
CID 160089988

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one?
The IUPAC name of 4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one (CID 162144977) is 4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]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-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one?
The canonical SMILES for 4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]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)NCc4ccc5[nH]ccc5c4)ccc3n2CCc2ccc(CO)cc2)cc1.CCCN(CCO)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(-c5ccn[nH]5)s4)ccc3n2CCCN(C)C)cc1.CCCN(CCO)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc(-c5ccncc5)cc4)ccc3n2CCCn2ccnc2)cc1.
What is the InChIKey of 4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one?
The InChIKey is ZKKWDVITGCKUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N5O2.C40H45N7O2.C35H45N7O2S/c1-4-21-45(22-5-2)36-14-11-33(12-15-36)41-44-39-26-34(13-17-40(39)46(41)23-19-30-6-8-31(28-47)9-7-30)38(24-29(3)48)43-27-32-10-16-37-35(25-32)18-20-42-37;1-3-20-46(24-25-48)36-12-9-34(10-13-36)40-44-38-27-35(11-14-39(38)47(40)22-4-21-45-23-19-42-29-45)37(26-30(2)49)43-28-31-5-7-32(8-6-31)33-15-17-41-18-16-33;1-5-17-41(20-21-43)28-10-7-26(8-11-28)35-38-32-23-27(9-13-33(32)42(35)19-6-18-40(3)4)31(22-25(2)44)36-24-29-12-14-34(45-29)30-15-16-37-39-30/h6-18,20,25-26,38,42-43,47H,4-5,19,21-24,27-28H2,1-3H3;5-19,23,27,29,37,43,48H,3-4,20-22,24-26,28H2,1-2H3;7-16,23,31,36,43H,5-6,17-22,24H2,1-4H3,(H,37,39).
What are the key properties of 4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one?
4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one has a molecular weight of 1925.57 g/mol, XLogP of 21.55, 50 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(dimethylamino)propyl]-2-[4-[2-hydroxyethyl(propyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indol-5-ylmethylamino)butan-2-one;4-[2-[4-[2-hydroxyethyl(propyl)amino]phenyl]-1-(3-imidazol-1-ylpropyl)benzimidazol-5-yl]-4-[(4-pyridin-4-ylphenyl)methylamino]butan-2-one is sourced from PubChem (CID 162144977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).