1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea

C198H177N43O13S — CID 158431961

IUPAC1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea
SMILESCN(C)CCCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)c(C#N)cnc3o2)cc1.CN(C)CCCOc1ccc2c(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c(C#N)cnc2c1.COc1cc2ncc(C#N)c(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC.N#Cc1cnc2nc(-c3ccccc3)[nH]c2c1NCCc1ccc(NC(=O)Nc2ccccc2)cc1.N#Cc1cnc2ncccc2c1NCCc1ccc(NC(=O)Nc2ccccc2)cc1.N#Cc1cnc2oc(-c3ccccc3)nc2c1NCCc1ccc(NC(=O)Nc2ccccc2)cc1.N#Cc1cnc2sc(-c3ccccc3)nc2c1NCCc1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C33H33N7O3.C30H32N6O2.C28H23N7O.C28H22N6O2.C28H22N6OS.C27H25N5O3.C24H20N6O/c1-40(2)19-6-20-42-28-15-11-24(12-16-28)31-39-30-29(25(21-34)22-36-32(30)43-31)35-18-17-23-9-13-27(14-10-23)38-33(41)37-26-7-4-3-5-8-26;1-36(2)17-6-18-38-26-13-14-27-28(19-26)33-21-23(20-31)29(27)32-16-15-22-9-11-25(12-10-22)35-30(37)34-24-7-4-3-5-8-24;29-17-21-18-31-27-25(34-26(35-27)20-7-3-1-4-8-20)24(21)30-16-15-19-11-13-23(14-12-19)33-28(36)32-22-9-5-2-6-10-22;2*29-17-21-18-31-27-25(34-26(36-27)20-7-3-1-4-8-20)24(21)30-16-15-19-11-13-23(14-12-19)33-28(35)32-22-9-5-2-6-10-22;1-34-24-14-22-23(15-25(24)35-2)30-17-19(16-28)26(22)29-13-12-18-8-10-21(11-9-18)32-27(33)31-20-6-4-3-5-7-20;25-15-18-16-28-23-21(7-4-13-27-23)22(18)26-14-12-17-8-10-20(11-9-17)30-24(31)29-19-5-2-1-3-6-19/h3-5,7-16,22H,6,17-20H2,1-2H3,(H,35,36)(H2,37,38,41);3-5,7-14,19,21H,6,15-18H2,1-2H3,(H,32,33)(H2,34,35,37);1-14,18H,15-16H2,(H2,32,33,36)(H2,30,31,34,35);2*1-14,18H,15-16H2,(H,30,31)(H2,32,33,35);3-11,14-15,17H,12-13H2,1-2H3,(H,29,30)(H2,31,32,33);1-11,13,16H,12,14H2,(H,26,27,28)(H2,29,30,31)
InChIKeyHBTOJQPIAUSZJT-UHFFFAOYSA-N
MW3398.95 g/mol
LogP40.73
Rot. Bonds58

About 1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea

1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea (PubChem CID 158431961) has the molecular formula C198H177N43O13S and a molecular weight of 3398.95 g/mol. Its IUPAC name is 1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea
PubChem CID158431961
Molecular FormulaC198H177N43O13S
Molecular Weight3398.95 g/mol
Exact Mass3396.42
IUPAC Name1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea
SMILESCN(C)CCCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)c(C#N)cnc3o2)cc1.CN(C)CCCOc1ccc2c(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c(C#N)cnc2c1.COc1cc2ncc(C#N)c(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC.N#Cc1cnc2nc(-c3ccccc3)[nH]c2c1NCCc1ccc(NC(=O)Nc2ccccc2)cc1.N#Cc1cnc2ncccc2c1NCCc1ccc(NC(=O)Nc2ccccc2)cc1.N#Cc1cnc2oc(-c3ccccc3)nc2c1NCCc1ccc(NC(=O)Nc2ccccc2)cc1.N#Cc1cnc2sc(-c3ccccc3)nc2c1NCCc1ccc(NC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C33H33N7O3.C30H32N6O2.C28H23N7O.C28H22N6O2.C28H22N6OS.C27H25N5O3.C24H20N6O/c1-40(2)19-6-20-42-28-15-11-24(12-16-28)31-39-30-29(25(21-34)22-36-32(30)43-31)35-18-17-23-9-13-27(14-10-23)38-33(41)37-26-7-4-3-5-8-26;1-36(2)17-6-18-38-26-13-14-27-28(19-26)33-21-23(20-31)29(27)32-16-15-22-9-11-25(12-10-22)35-30(37)34-24-7-4-3-5-8-24;29-17-21-18-31-27-25(34-26(35-27)20-7-3-1-4-8-20)24(21)30-16-15-19-11-13-23(14-12-19)33-28(36)32-22-9-5-2-6-10-22;2*29-17-21-18-31-27-25(34-26(36-27)20-7-3-1-4-8-20)24(21)30-16-15-19-11-13-23(14-12-19)33-28(35)32-22-9-5-2-6-10-22;1-34-24-14-22-23(15-25(24)35-2)30-17-19(16-28)26(22)29-13-12-18-8-10-21(11-9-18)32-27(33)31-20-6-4-3-5-7-20;25-15-18-16-28-23-21(7-4-13-27-23)22(18)26-14-12-17-8-10-20(11-9-17)30-24(31)29-19-5-2-1-3-6-19/h3-5,7-16,22H,6,17-20H2,1-2H3,(H,35,36)(H2,37,38,41);3-5,7-14,19,21H,6,15-18H2,1-2H3,(H,32,33)(H2,34,35,37);1-14,18H,15-16H2,(H2,32,33,36)(H2,30,31,34,35);2*1-14,18H,15-16H2,(H,30,31)(H2,32,33,35);3-11,14-15,17H,12-13H2,1-2H3,(H,29,30)(H2,31,32,33);1-11,13,16H,12,14H2,(H,26,27,28)(H2,29,30,31)
InChIKeyHBTOJQPIAUSZJT-UHFFFAOYSA-N
XLogP40.73
TPSA778.80 Ų
H-Bond Donors22
H-Bond Acceptors42
Rotatable Bonds58
Heavy Atoms255
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003398.95
LogP ≤ 540.73
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea with MolForge

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Related Compounds

1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea
CID 59268684
1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-[2-[(dimethylamino)methyl]phenyl]urea
CID 59268705
1-[4-[2-[(5-cyano-2-phenylfuro[2,3-b]pyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea
CID 59268814
1-[4-[2-[[7-[2-(dimethylamino)ethoxy]quinazolin-4-yl]amino]ethyl]phenyl]-3-phenylurea
CID 59268658
1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
CID 59268799
1-[5-[2-[[2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]thiazolo[5,4-b]pyridin-7-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea
CID 70902318
1-[5-[2-[[8-[4-[3-(dimethylamino)propoxy]phenyl]-7H-purin-6-yl]amino]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]-3-phenylurea
CID 70902252
6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(2-phenylethylamino)quinoline-3-carbonitrile
CID 175505841
1-[4-[2-[(6,7-dimethoxyquinazolin-4-yl)-methylamino]ethyl]phenyl]-3-phenylurea
CID 59268644
1-(3-fluorophenyl)-3-[4-[2-[(2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]phenyl]urea
CID 59268672
7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
CID 69255583
3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid
CID 21035019

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea (CID 158431961) is 1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea is CN(C)CCCOc1ccc(-c2nc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)c(C#N)cnc3o2)cc1.CN(C)CCCOc1ccc2c(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c(C#N)cnc2c1.COc1cc2ncc(C#N)c(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC.N#Cc1cnc2nc(-c3ccccc3)[nH]c2c1NCCc1ccc(NC(=O)Nc2ccccc2)cc1.N#Cc1cnc2ncccc2c1NCCc1ccc(NC(=O)Nc2ccccc2)cc1.N#Cc1cnc2oc(-c3ccccc3)nc2c1NCCc1ccc(NC(=O)Nc2ccccc2)cc1.N#Cc1cnc2sc(-c3ccccc3)nc2c1NCCc1ccc(NC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea?
The InChIKey is HBTOJQPIAUSZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O3.C30H32N6O2.C28H23N7O.C28H22N6O2.C28H22N6OS.C27H25N5O3.C24H20N6O/c1-40(2)19-6-20-42-28-15-11-24(12-16-28)31-39-30-29(25(21-34)22-36-32(30)43-31)35-18-17-23-9-13-27(14-10-23)38-33(41)37-26-7-4-3-5-8-26;1-36(2)17-6-18-38-26-13-14-27-28(19-26)33-21-23(20-31)29(27)32-16-15-22-9-11-25(12-10-22)35-30(37)34-24-7-4-3-5-8-24;29-17-21-18-31-27-25(34-26(35-27)20-7-3-1-4-8-20)24(21)30-16-15-19-11-13-23(14-12-19)33-28(36)32-22-9-5-2-6-10-22;2*29-17-21-18-31-27-25(34-26(36-27)20-7-3-1-4-8-20)24(21)30-16-15-19-11-13-23(14-12-19)33-28(35)32-22-9-5-2-6-10-22;1-34-24-14-22-23(15-25(24)35-2)30-17-19(16-28)26(22)29-13-12-18-8-10-21(11-9-18)32-27(33)31-20-6-4-3-5-7-20;25-15-18-16-28-23-21(7-4-13-27-23)22(18)26-14-12-17-8-10-20(11-9-17)30-24(31)29-19-5-2-1-3-6-19/h3-5,7-16,22H,6,17-20H2,1-2H3,(H,35,36)(H2,37,38,41);3-5,7-14,19,21H,6,15-18H2,1-2H3,(H,32,33)(H2,34,35,37);1-14,18H,15-16H2,(H2,32,33,36)(H2,30,31,34,35);2*1-14,18H,15-16H2,(H,30,31)(H2,32,33,35);3-11,14-15,17H,12-13H2,1-2H3,(H,29,30)(H2,31,32,33);1-11,13,16H,12,14H2,(H,26,27,28)(H2,29,30,31).
What are the key properties of 1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea?
1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea has a molecular weight of 3398.95 g/mol, XLogP of 40.73, 58 rotatable bonds, 22 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3-cyano-6,7-dimethoxyquinolin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[6-cyano-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[3-cyano-7-[3-(dimethylamino)propoxy]quinolin-4-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(3-cyano-1,8-naphthyridin-4-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]oxazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[(6-cyano-2-phenyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 158431961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).