N-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile

C169H194BrCl5F9N35 — CID 157057254

IUPACN-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile
SMILESCN1CCN(CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(Br)c4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(Cl)c(F)cc3n2C)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC23)CC1
InChIInChI=1S/C29H34ClFN6.C29H32F4N6.C28H32Cl2N6.C28H32ClFN6.C28H32F2N6.C27H32BrClFN5/c1-34-11-13-36(14-12-34)9-4-10-37(28-33-25-16-23(30)24(31)17-27(25)35(28)2)26-7-8-29(18-22(26)29)21-6-3-5-20(15-21)19-32;1-37-11-13-38(14-12-37)9-2-10-39(27-35-24-15-21(29(31,32)33)23(30)16-25(24)36-27)26-7-8-28(17-22(26)28)20-5-3-19(18-34)4-6-20;2*1-34-11-13-35(14-12-34)9-2-10-36(27-32-24-15-22(29)23(30)16-25(24)33-27)26-7-8-28(17-21(26)28)20-5-3-19(18-31)4-6-20;1-34-10-12-35(13-11-34)8-3-9-36(27-32-24-15-22(29)23(30)16-25(24)33-27)26-6-7-28(17-21(26)28)20-5-2-4-19(14-20)18-31;1-33-10-12-34(13-11-33)8-3-9-35(26-31-23-15-21(29)22(30)16-24(23)32-26)25-6-7-27(17-20(25)27)18-4-2-5-19(28)14-18/h3,5-6,15-17,22,26H,4,7-14,18H2,1-2H3;3-6,15-16,22,26H,2,7-14,17H2,1H3,(H,35,36);2*3-6,15-16,21,26H,2,7-14,17H2,1H3,(H,32,33);2,4-5,14-16,21,26H,3,6-13,17H2,1H3,(H,32,33);2,4-5,14-16,20,25H,3,6-13,17H2,1H3,(H,31,32)/t22?,26-,29-;22?,26-,28-;3*21?,26-,28-;20?,25-,27-/m111111/s1
InChIKeyAAXDIGNGTNONCN-ROXLHFKGSA-N
MW3143.81 g/mol
LogP30.01
Rot. Bonds42

About N-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile

N-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile (PubChem CID 157057254) has the molecular formula C169H194BrCl5F9N35 and a molecular weight of 3143.81 g/mol. Its IUPAC name is N-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile.

Molecular Properties

Compound NameN-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile
PubChem CID157057254
Molecular FormulaC169H194BrCl5F9N35
Molecular Weight3143.81 g/mol
Exact Mass3138.37
IUPAC NameN-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile
SMILESCN1CCN(CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(Br)c4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(Cl)c(F)cc3n2C)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC23)CC1
InChIInChI=1S/C29H34ClFN6.C29H32F4N6.C28H32Cl2N6.C28H32ClFN6.C28H32F2N6.C27H32BrClFN5/c1-34-11-13-36(14-12-34)9-4-10-37(28-33-25-16-23(30)24(31)17-27(25)35(28)2)26-7-8-29(18-22(26)29)21-6-3-5-20(15-21)19-32;1-37-11-13-38(14-12-37)9-2-10-39(27-35-24-15-21(29(31,32)33)23(30)16-25(24)36-27)26-7-8-28(17-22(26)28)20-5-3-19(18-34)4-6-20;2*1-34-11-13-35(14-12-34)9-2-10-36(27-32-24-15-22(29)23(30)16-25(24)33-27)26-7-8-28(17-21(26)28)20-5-3-19(18-31)4-6-20;1-34-10-12-35(13-11-34)8-3-9-36(27-32-24-15-22(29)23(30)16-25(24)33-27)26-6-7-28(17-21(26)28)20-5-2-4-19(14-20)18-31;1-33-10-12-34(13-11-33)8-3-9-35(26-31-23-15-21(29)22(30)16-24(23)32-26)25-6-7-27(17-20(25)27)18-4-2-5-19(28)14-18/h3,5-6,15-17,22,26H,4,7-14,18H2,1-2H3;3-6,15-16,22,26H,2,7-14,17H2,1H3,(H,35,36);2*3-6,15-16,21,26H,2,7-14,17H2,1H3,(H,32,33);2,4-5,14-16,21,26H,3,6-13,17H2,1H3,(H,32,33);2,4-5,14-16,20,25H,3,6-13,17H2,1H3,(H,31,32)/t22?,26-,29-;22?,26-,28-;3*21?,26-,28-;20?,25-,27-/m111111/s1
InChIKeyAAXDIGNGTNONCN-ROXLHFKGSA-N
XLogP30.01
TPSA338.49 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds42
Heavy Atoms219
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003143.81
LogP ≤ 530.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Analyze N-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[(1S,4R,5S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile
CID 11785761
3-(2-amino-4,5-dichlorophenyl)-1-[(5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea;5-(3-bromophenyl)bicyclo[3.1.0]hexan-2-one;(5S)-5-(3-bromophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]bicyclo[3.1.0]hexan-2-amine;1-[(5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(4,5-dichloro-2-nitrophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea;3-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;1,2-dichloro-4-isothiocyanato-5-nitrobenzene;3-(4-methylpiperazin-1-yl)propan-1-amine;3-[(1S)-4-[3-(4-methylpiperazin-1-yl)propylamino]-1-bicyclo[3.1.0]hexanyl]benzonitrile
CID 157203825
1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-2-nitro-5-(trifluoromethyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]thiourea
CID 58619410
5,6-dichloro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[6-[3-(morpholin-4-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine
CID 21025220
3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
CID 21025208
5-chloro-N-[(3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine
CID 143031848
3-(3-chloro-4-fluorophenyl)-1-[(2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 59681414
3-[(1S)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[(1-methylsulfonylpiperidin-4-yl)methyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
CID 143031868
N-[(1R,2R,5R)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]propane-2-sulfonamide
CID 24749883
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-1-(2-pyrrolidin-1-ylethyl)urea;1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-morpholin-4-ylbutyl)urea;1-[(1S,2R,5S)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(4-piperidin-1-ylbutyl)urea
CID 157317249
3-(3-chloro-4-fluorophenyl)-1-[(1R,2S,5R)-5-(3-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea;3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[(1S,2R,5S)-5-[4-(trifluoromethoxy)phenyl]-2-bicyclo[3.1.0]hexanyl]urea;1-[(3R,6R)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(2,6-dichloro-4-pyridinyl)-1-[2-[2-fluoroethyl(propan-2-yl)amino]ethyl]urea
CID 159623119
benzonitrile;6,7-dichloro-N-(5-methyl-2-bicyclo[3.1.0]hexanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,4-dihydroquinazolin-2-amine;propane
CID 143031864

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile?
The IUPAC name of N-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile (CID 157057254) is N-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile.
What is the SMILES notation for N-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile?
The canonical SMILES for N-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile is CN1CCN(CCCN(c2nc3cc(Cl)c(Cl)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(Cl)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(Br)c4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(Cl)c(F)cc3n2C)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(F)c(C(F)(F)F)cc3[nH]2)[C@@H]2CC[C@]3(c4ccc(C#N)cc4)CC23)CC1.CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)CC23)CC1.
What is the InChIKey of N-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile?
The InChIKey is AAXDIGNGTNONCN-ROXLHFKGSA-N. The full InChI is InChI=1S/C29H34ClFN6.C29H32F4N6.C28H32Cl2N6.C28H32ClFN6.C28H32F2N6.C27H32BrClFN5/c1-34-11-13-36(14-12-34)9-4-10-37(28-33-25-16-23(30)24(31)17-27(25)35(28)2)26-7-8-29(18-22(26)29)21-6-3-5-20(15-21)19-32;1-37-11-13-38(14-12-37)9-2-10-39(27-35-24-15-21(29(31,32)33)23(30)16-25(24)36-27)26-7-8-28(17-22(26)28)20-5-3-19(18-34)4-6-20;2*1-34-11-13-35(14-12-34)9-2-10-36(27-32-24-15-22(29)23(30)16-25(24)33-27)26-7-8-28(17-21(26)28)20-5-3-19(18-31)4-6-20;1-34-10-12-35(13-11-34)8-3-9-36(27-32-24-15-22(29)23(30)16-25(24)33-27)26-6-7-28(17-21(26)28)20-5-2-4-19(14-20)18-31;1-33-10-12-34(13-11-33)8-3-9-35(26-31-23-15-21(29)22(30)16-24(23)32-26)25-6-7-27(17-20(25)27)18-4-2-5-19(28)14-18/h3,5-6,15-17,22,26H,4,7-14,18H2,1-2H3;3-6,15-16,22,26H,2,7-14,17H2,1H3,(H,35,36);2*3-6,15-16,21,26H,2,7-14,17H2,1H3,(H,32,33);2,4-5,14-16,21,26H,3,6-13,17H2,1H3,(H,32,33);2,4-5,14-16,20,25H,3,6-13,17H2,1H3,(H,31,32)/t22?,26-,29-;22?,26-,28-;3*21?,26-,28-;20?,25-,27-/m111111/s1.
What are the key properties of N-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile?
N-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile has a molecular weight of 3143.81 g/mol, XLogP of 30.01, 42 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5S)-5-(3-bromophenyl)-2-bicyclo[3.1.0]hexanyl]-5-chloro-6-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine;4-[(1S,4R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5-chloro-6-fluoro-1-methylbenzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;3-[(1S,4R)-4-[(5,6-difluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile;4-[(1S,4R)-4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[3.1.0]hexanyl]benzonitrile is sourced from PubChem (CID 157057254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).