1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

C152H154ClF2N25O7 — CID 157356991

IUPAC1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(Cl)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cc(F)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cc(OC)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1ccc(F)c(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cccc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.[C-]#[N+]c1cc(CC(=O)C=C)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1
InChIInChI=1S/C26H25N5O.C26H28N4O2.C25H25ClN4O.2C25H25FN4O.C25H26N4O/c1-3-24(32)16-19-14-20(17-22(15-19)27-2)25-10-11-28-26(30-25)29-21-8-7-9-23(18-21)31-12-5-4-6-13-31;1-3-23(31)15-19-14-20(17-24(16-19)32-2)25-10-11-27-26(29-25)28-21-8-7-9-22(18-21)30-12-5-4-6-13-30;1-2-23(31)15-18-13-19(16-20(26)14-18)24-9-10-27-25(29-24)28-21-7-6-8-22(17-21)30-11-4-3-5-12-30;1-2-21(31)15-18-9-10-23(26)22(16-18)24-11-12-27-25(29-24)28-19-7-6-8-20(17-19)30-13-4-3-5-14-30;1-2-23(31)15-18-13-19(16-20(26)14-18)24-9-10-27-25(29-24)28-21-7-6-8-22(17-21)30-11-4-3-5-12-30;1-2-23(30)17-19-8-6-9-20(16-19)24-12-13-26-25(28-24)27-21-10-7-11-22(18-21)29-14-4-3-5-15-29/h3,7-11,14-15,17-18H,1,4-6,12-13,16H2,(H,28,29,30);3,7-11,14,16-18H,1,4-6,12-13,15H2,2H3,(H,27,28,29);2,6-10,13-14,16-17H,1,3-5,11-12,15H2,(H,27,28,29);2,6-12,16-17H,1,3-5,13-15H2,(H,27,28,29);2,6-10,13-14,16-17H,1,3-5,11-12,15H2,(H,27,28,29);2,6-13,16,18H,1,3-5,14-15,17H2,(H,26,27,28)
InChIKeyBIEXSBFPYWDTOZ-UHFFFAOYSA-N
MW2516.52 g/mol
LogP32.54
Rot. Bonds43

About 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 157356991) has the molecular formula C152H154ClF2N25O7 and a molecular weight of 2516.52 g/mol. Its IUPAC name is 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID157356991
Molecular FormulaC152H154ClF2N25O7
Molecular Weight2516.52 g/mol
Exact Mass2514.21
IUPAC Name1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cc(Cl)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cc(F)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cc(OC)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1ccc(F)c(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cccc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.[C-]#[N+]c1cc(CC(=O)C=C)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1
InChIInChI=1S/C26H25N5O.C26H28N4O2.C25H25ClN4O.2C25H25FN4O.C25H26N4O/c1-3-24(32)16-19-14-20(17-22(15-19)27-2)25-10-11-28-26(30-25)29-21-8-7-9-23(18-21)31-12-5-4-6-13-31;1-3-23(31)15-19-14-20(17-24(16-19)32-2)25-10-11-27-26(29-25)28-21-8-7-9-22(18-21)30-12-5-4-6-13-30;1-2-23(31)15-18-13-19(16-20(26)14-18)24-9-10-27-25(29-24)28-21-7-6-8-22(17-21)30-11-4-3-5-12-30;1-2-21(31)15-18-9-10-23(26)22(16-18)24-11-12-27-25(29-24)28-19-7-6-8-20(17-19)30-13-4-3-5-14-30;1-2-23(31)15-18-13-19(16-20(26)14-18)24-9-10-27-25(29-24)28-21-7-6-8-22(17-21)30-11-4-3-5-12-30;1-2-23(30)17-19-8-6-9-20(16-19)24-12-13-26-25(28-24)27-21-10-7-11-22(18-21)29-14-4-3-5-15-29/h3,7-11,14-15,17-18H,1,4-6,12-13,16H2,(H,28,29,30);3,7-11,14,16-18H,1,4-6,12-13,15H2,2H3,(H,27,28,29);2,6-10,13-14,16-17H,1,3-5,11-12,15H2,(H,27,28,29);2,6-12,16-17H,1,3-5,13-15H2,(H,27,28,29);2,6-10,13-14,16-17H,1,3-5,11-12,15H2,(H,27,28,29);2,6-13,16,18H,1,3-5,14-15,17H2,(H,26,27,28)
InChIKeyBIEXSBFPYWDTOZ-UHFFFAOYSA-N
XLogP32.54
TPSA362.31 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds43
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002516.52
LogP ≤ 532.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one with MolForge

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Related Compounds

CID 157229239
CID 157229239
2-chloro-4-(2-methylpropyl)pyridine;1-chloro-3-(2-methylpropyl)-5-(trifluoromethoxy)benzene;N'-cyano-2-[3-(2-methylpropyl)phenyl]ethanimidamide;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;N-methyl-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzamide;[3-(2-methylpropyl)phenyl]methylurea;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;1-(2-methylpropyl)-4-(trifluoromethyl)benzene;2-(2-methylpropyl)-5-(trifluoromethyl)pyridine;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine
CID 157231491
2-chloro-4-(2-methylpropyl)pyridine;1-chloro-3-(2-methylpropyl)-5-(trifluoromethoxy)benzene;1-cyano-2-[3-(2-methylpropyl)phenyl]guanidine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;4-(2,2-dimethylpropyl)-N-methylbenzamide;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzamide;[3-(2-methylpropyl)phenyl]methylurea;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine;5-(2-methylpropyl)-2-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine
CID 157397105
2-chloro-4-(2-methylpropyl)pyridine;1-chloro-3-(2-methylpropyl)-5-(trifluoromethoxy)benzene;N'-cyano-2-[3-(2-methylpropyl)phenyl]ethanimidamide;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;N-methyl-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzamide;[3-(2-methylpropyl)phenyl]methylurea;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;1-(2-methylpropyl)-4-(trifluoromethyl)benzene;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine;5-(2-methylpropyl)-2-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine
CID 158555976
2-chloro-4-(2-methylpropyl)pyridine;1-chloro-3-(2-methylpropyl)-5-(trifluoromethoxy)benzene;N'-cyano-2-[3-(2-methylpropyl)phenyl]ethanimidamide;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;N-methyl-4-(2-methylpropyl)benzamide;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzamide;[3-(2-methylpropyl)phenyl]methylurea;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;1-(2-methylpropyl)-4-(trifluoromethyl)benzene;2-(2-methylpropyl)-5-(trifluoromethyl)pyridine;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine
CID 158961573
4-(3-chloro-4-fluorophenyl)-5-cyclopropyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;4-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine;2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile;1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one;5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
CID 159169400
2-chloro-4-(2-methylpropyl)pyridine;1-chloro-3-(2-methylpropyl)-5-(trifluoromethoxy)benzene;N'-cyano-2-[3-(2-methylpropyl)phenyl]ethanimidamide;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)aniline;[3-(2-methylpropyl)phenyl]methylurea;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine;5-(2-methylpropyl)-2-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine
CID 159722823
6-chloro-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-(1-cyanocyclobutyl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-(4-cyanooxan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-(2-cyanopropan-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;2-fluoro-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 160182656
2-tert-butyl-5-(2-methylpropyl)phenol;1-chloro-3-(2-methylpropyl)-5-(trifluoromethoxy)benzene;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;3-(2-methylpropyl)benzamide;4-(2-methylpropyl)phenol;1-N'-[3-(2-methylpropyl)phenyl]ethene-1,1-diamine;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;1-(2-methylpropyl)-4-(trifluoromethyl)benzene;2-(2-methylpropyl)-5-(trifluoromethyl)pyridine;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine
CID 161239836
N-[(16E)-3-chloro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(3-oxopent-4-enyl)benzamide;N-[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-[(prop-2-enoylamino)methyl]benzamide;N-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-3-(2-oxobut-3-enyl)benzamide;N-[(16E)-14-methyl-3-(trifluoromethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-10-yl]-4-(prop-2-enoylamino)benzamide
CID 161374788
2-chloro-4-(2-methylpropyl)pyridine;1-chloro-3-(2-methylpropyl)-5-(trifluoromethoxy)benzene;1-cyano-2-[3-(2-methylpropyl)phenyl]guanidine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;4-(2,2-dimethylpropyl)-N,N-dimethylbenzamide;4-(2,2-dimethylpropyl)-N-methylbenzamide;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)aniline;3-(2-methylpropyl)benzamide;[3-(2-methylpropyl)phenyl]methylurea;1-(2-methylpropyl)-4-(trifluoromethoxy)benzene;2-(2-methylpropyl)-6-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine;5-(2-methylpropyl)-2-(trifluoromethyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyrimidine
CID 161442345
2-[7-[3-chloro-5-(trifluoromethyl)phenyl]nonyl]-5,6,7,8-tetrahydroquinoline;2-[(7R)-7-[3-chloro-5-(trifluoromethyl)phenyl]nonyl]-5,6,7,8-tetrahydroquinoline;1-(5,6,7,8-tetrahydroquinolin-2-yl)-7-[6-(trifluoromethoxy)-3-pyridinyl]nonan-5-one;(7R)-1-(5,6,7,8-tetrahydroquinolin-2-yl)-7-[6-(trifluoromethoxy)-3-pyridinyl]nonan-5-one;1-(5,6,7,8-tetrahydroquinolin-2-yl)-7-[2-(trifluoromethyl)pyrimidin-5-yl]nonan-5-one;(7R)-1-(5,6,7,8-tetrahydroquinolin-2-yl)-7-[2-(trifluoromethyl)pyrimidin-5-yl]nonan-5-one
CID 161512669

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 157356991) is 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cc(Cl)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cc(F)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cc(OC)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1ccc(F)c(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.C=CC(=O)Cc1cccc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.[C-]#[N+]c1cc(CC(=O)C=C)cc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)c1.
What is the InChIKey of 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is BIEXSBFPYWDTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O.C26H28N4O2.C25H25ClN4O.2C25H25FN4O.C25H26N4O/c1-3-24(32)16-19-14-20(17-22(15-19)27-2)25-10-11-28-26(30-25)29-21-8-7-9-23(18-21)31-12-5-4-6-13-31;1-3-23(31)15-19-14-20(17-24(16-19)32-2)25-10-11-27-26(29-25)28-21-8-7-9-22(18-21)30-12-5-4-6-13-30;1-2-23(31)15-18-13-19(16-20(26)14-18)24-9-10-27-25(29-24)28-21-7-6-8-22(17-21)30-11-4-3-5-12-30;1-2-21(31)15-18-9-10-23(26)22(16-18)24-11-12-27-25(29-24)28-19-7-6-8-20(17-19)30-13-4-3-5-14-30;1-2-23(31)15-18-13-19(16-20(26)14-18)24-9-10-27-25(29-24)28-21-7-6-8-22(17-21)30-11-4-3-5-12-30;1-2-23(30)17-19-8-6-9-20(16-19)24-12-13-26-25(28-24)27-21-10-7-11-22(18-21)29-14-4-3-5-15-29/h3,7-11,14-15,17-18H,1,4-6,12-13,16H2,(H,28,29,30);3,7-11,14,16-18H,1,4-6,12-13,15H2,2H3,(H,27,28,29);2,6-10,13-14,16-17H,1,3-5,11-12,15H2,(H,27,28,29);2,6-12,16-17H,1,3-5,13-15H2,(H,27,28,29);2,6-10,13-14,16-17H,1,3-5,11-12,15H2,(H,27,28,29);2,6-13,16,18H,1,3-5,14-15,17H2,(H,26,27,28).
What are the key properties of 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 2516.52 g/mol, XLogP of 32.54, 43 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-fluoro-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[4-fluoro-3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-isocyano-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-methoxy-5-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157356991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).