(E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one

C175H191Cl4F5N42O9 — CID 159581350

IUPAC(E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1ccc(F)c(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)nc3[nH]ncc23)c1.CN(C)C/C=C/C(=O)Cc1ccc(F)c(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)nc3[nH]ncc23)c1.CN(C)C/C=C/C(=O)Cc1ccc(F)c(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)nc3[nH]ncc23)c1.CN(C)C/C=C/C(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)nc3n[nH]c(Cl)c23)c1.CN(C)C/C=C/C(=O)Cc1cccc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)nc3n[nH]c(Cl)c23)c1.COc1ccc(Nc2nc(-c3cccc(CC(=O)/C=C/CN(C)C)c3)c3c(Cl)[nH]nc3n2)cc1N1CCCCC1
InChIInChI=1S/C30H34ClN7O2.2C29H31ClFN7O.C29H32ClN7O2.C29H31F2N7O.C29H32FN7O2/c1-37(2)14-8-11-23(39)18-20-9-7-10-21(17-20)27-26-28(31)35-36-29(26)34-30(33-27)32-22-12-13-25(40-3)24(19-22)38-15-5-4-6-16-38;1-37(2)13-7-10-22(39)17-19-8-6-9-20(16-19)26-25-27(30)35-36-28(25)34-29(33-26)32-21-11-12-23(31)24(18-21)38-14-4-3-5-15-38;1-37(2)12-6-7-21(39)15-19-8-11-25(31)22(16-19)27-23-18-32-36-28(23)35-29(34-27)33-20-9-10-24(30)26(17-20)38-13-4-3-5-14-38;1-36(2)13-7-10-22(38)17-19-8-6-9-20(16-19)26-25-27(30)34-35-28(25)33-29(32-26)31-21-11-12-24(39)23(18-21)37-14-4-3-5-15-37;1-37(2)12-6-7-21(39)15-19-8-10-24(30)22(16-19)27-23-18-32-36-28(23)35-29(34-27)33-20-9-11-25(31)26(17-20)38-13-4-3-5-14-38;1-36(2)12-6-7-21(38)15-19-8-10-24(30)22(16-19)27-23-18-31-35-28(23)34-29(33-27)32-20-9-11-26(39)25(17-20)37-13-4-3-5-14-37/h7-13,17,19H,4-6,14-16,18H2,1-3H3,(H2,32,33,34,35,36);6-12,16,18H,3-5,13-15,17H2,1-2H3,(H2,32,33,34,35,36);6-11,16-18H,3-5,12-15H2,1-2H3,(H2,32,33,34,35,36);6-12,16,18,39H,3-5,13-15,17H2,1-2H3,(H2,31,32,33,34,35);6-11,16-18H,3-5,12-15H2,1-2H3,(H2,32,33,34,35,36);6-11,16-18,39H,3-5,12-15H2,1-2H3,(H2,31,32,33,34,35)/b11-8+;10-7+;7-6+;10-7+;2*7-6+
InChIKeyMJBDLWSQELOVCT-MENYAJIPSA-N
MW3263.54 g/mol
LogP32.63
Rot. Bonds55

About (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one

(E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one (PubChem CID 159581350) has the molecular formula C175H191Cl4F5N42O9 and a molecular weight of 3263.54 g/mol. Its IUPAC name is (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one
PubChem CID159581350
Molecular FormulaC175H191Cl4F5N42O9
Molecular Weight3263.54 g/mol
Exact Mass3259.45
IUPAC Name(E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1ccc(F)c(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)nc3[nH]ncc23)c1.CN(C)C/C=C/C(=O)Cc1ccc(F)c(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)nc3[nH]ncc23)c1.CN(C)C/C=C/C(=O)Cc1ccc(F)c(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)nc3[nH]ncc23)c1.CN(C)C/C=C/C(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)nc3n[nH]c(Cl)c23)c1.CN(C)C/C=C/C(=O)Cc1cccc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)nc3n[nH]c(Cl)c23)c1.COc1ccc(Nc2nc(-c3cccc(CC(=O)/C=C/CN(C)C)c3)c3c(Cl)[nH]nc3n2)cc1N1CCCCC1
InChIInChI=1S/C30H34ClN7O2.2C29H31ClFN7O.C29H32ClN7O2.C29H31F2N7O.C29H32FN7O2/c1-37(2)14-8-11-23(39)18-20-9-7-10-21(17-20)27-26-28(31)35-36-29(26)34-30(33-27)32-22-12-13-25(40-3)24(19-22)38-15-5-4-6-16-38;1-37(2)13-7-10-22(39)17-19-8-6-9-20(16-19)26-25-27(30)35-36-28(25)34-29(33-26)32-21-11-12-23(31)24(18-21)38-14-4-3-5-15-38;1-37(2)12-6-7-21(39)15-19-8-11-25(31)22(16-19)27-23-18-32-36-28(23)35-29(34-27)33-20-9-10-24(30)26(17-20)38-13-4-3-5-14-38;1-36(2)13-7-10-22(38)17-19-8-6-9-20(16-19)26-25-27(30)34-35-28(25)33-29(32-26)31-21-11-12-24(39)23(18-21)37-14-4-3-5-15-37;1-37(2)12-6-7-21(39)15-19-8-10-24(30)22(16-19)27-23-18-32-36-28(23)35-29(34-27)33-20-9-11-25(31)26(17-20)38-13-4-3-5-14-38;1-36(2)12-6-7-21(38)15-19-8-10-24(30)22(16-19)27-23-18-31-35-28(23)34-29(33-27)32-20-9-11-26(39)25(17-20)37-13-4-3-5-14-37/h7-13,17,19H,4-6,14-16,18H2,1-3H3,(H2,32,33,34,35,36);6-12,16,18H,3-5,13-15,17H2,1-2H3,(H2,32,33,34,35,36);6-11,16-18H,3-5,12-15H2,1-2H3,(H2,32,33,34,35,36);6-12,16,18,39H,3-5,13-15,17H2,1-2H3,(H2,31,32,33,34,35);6-11,16-18H,3-5,12-15H2,1-2H3,(H2,32,33,34,35,36);6-11,16-18,39H,3-5,12-15H2,1-2H3,(H2,31,32,33,34,35)/b11-8+;10-7+;7-6+;10-7+;2*7-6+
InChIKeyMJBDLWSQELOVCT-MENYAJIPSA-N
XLogP32.63
TPSA589.93 Ų
H-Bond Donors14
H-Bond Acceptors45
Rotatable Bonds55
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003263.54
LogP ≤ 532.63
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-[3-chloro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[3-fluoro-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[3-isocyano-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[3-methoxy-5-[6-(3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one
CID 157137073
1-[3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158501429
(E)-N-[3-[3-chloro-6-(4-methoxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118361530
(E)-N-[3-[6-(4-chloro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 118361531
(E)-N-[3-[3-chloro-6-(4-hydroxy-3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118361423
4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 158446665
1-[3-[2-(4-methoxy-3-piperidin-1-ylanilino)-5-methylpyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157255351
(E)-1-[3-[3-anilino-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[3-[3-(3-fluoroanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[3-[3-(4-morpholin-4-ylanilino)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(3-fluorophenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]-N-(4-morpholin-4-ylphenyl)-6-(3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 158446661
1-[3-[2-(4-chloro-3-piperidin-1-ylanilino)-5-isocyanopyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157338088
1-[4-methoxy-3-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 159875120
1-[2-fluoro-5-[2-(4-fluoro-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-hydroxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[2-fluoro-5-[2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 161224344
1-[3-fluoro-5-[5-fluoro-2-(4-methoxy-3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158706413

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one?
The IUPAC name of (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one (CID 159581350) is (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one.
What is the SMILES notation for (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one?
The canonical SMILES for (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one is CN(C)C/C=C/C(=O)Cc1ccc(F)c(-c2nc(Nc3ccc(Cl)c(N4CCCCC4)c3)nc3[nH]ncc23)c1.CN(C)C/C=C/C(=O)Cc1ccc(F)c(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)nc3[nH]ncc23)c1.CN(C)C/C=C/C(=O)Cc1ccc(F)c(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)nc3[nH]ncc23)c1.CN(C)C/C=C/C(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCCCC4)c3)nc3n[nH]c(Cl)c23)c1.CN(C)C/C=C/C(=O)Cc1cccc(-c2nc(Nc3ccc(O)c(N4CCCCC4)c3)nc3n[nH]c(Cl)c23)c1.COc1ccc(Nc2nc(-c3cccc(CC(=O)/C=C/CN(C)C)c3)c3c(Cl)[nH]nc3n2)cc1N1CCCCC1.
What is the InChIKey of (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one?
The InChIKey is MJBDLWSQELOVCT-MENYAJIPSA-N. The full InChI is InChI=1S/C30H34ClN7O2.2C29H31ClFN7O.C29H32ClN7O2.C29H31F2N7O.C29H32FN7O2/c1-37(2)14-8-11-23(39)18-20-9-7-10-21(17-20)27-26-28(31)35-36-29(26)34-30(33-27)32-22-12-13-25(40-3)24(19-22)38-15-5-4-6-16-38;1-37(2)13-7-10-22(39)17-19-8-6-9-20(16-19)26-25-27(30)35-36-28(25)34-29(33-26)32-21-11-12-23(31)24(18-21)38-14-4-3-5-15-38;1-37(2)12-6-7-21(39)15-19-8-11-25(31)22(16-19)27-23-18-32-36-28(23)35-29(34-27)33-20-9-10-24(30)26(17-20)38-13-4-3-5-14-38;1-36(2)13-7-10-22(38)17-19-8-6-9-20(16-19)26-25-27(30)34-35-28(25)33-29(32-26)31-21-11-12-24(39)23(18-21)37-14-4-3-5-15-37;1-37(2)12-6-7-21(39)15-19-8-10-24(30)22(16-19)27-23-18-32-36-28(23)35-29(34-27)33-20-9-11-25(31)26(17-20)38-13-4-3-5-14-38;1-36(2)12-6-7-21(38)15-19-8-10-24(30)22(16-19)27-23-18-31-35-28(23)34-29(33-27)32-20-9-11-26(39)25(17-20)37-13-4-3-5-14-37/h7-13,17,19H,4-6,14-16,18H2,1-3H3,(H2,32,33,34,35,36);6-12,16,18H,3-5,13-15,17H2,1-2H3,(H2,32,33,34,35,36);6-11,16-18H,3-5,12-15H2,1-2H3,(H2,32,33,34,35,36);6-12,16,18,39H,3-5,13-15,17H2,1-2H3,(H2,31,32,33,34,35);6-11,16-18H,3-5,12-15H2,1-2H3,(H2,32,33,34,35,36);6-11,16-18,39H,3-5,12-15H2,1-2H3,(H2,31,32,33,34,35)/b11-8+;10-7+;7-6+;10-7+;2*7-6+.
What are the key properties of (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one?
(E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one has a molecular weight of 3263.54 g/mol, XLogP of 32.63, 55 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[3-chloro-6-(4-fluoro-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-hydroxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[3-chloro-6-(4-methoxy-3-piperidin-1-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-1-[3-[6-(4-chloro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-fluorophenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one;(E)-5-(dimethylamino)-1-[4-fluoro-3-[6-(4-hydroxy-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]pent-3-en-2-one is sourced from PubChem (CID 159581350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).