4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C238H338F6N52O9 — CID 167552581

IUPAC4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCC(C)N1CCN(Cc2ccc(-c3nn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CC(C)c1ccc(-c2cn(C3CCC(O)CC3)c3nc(NCCC(F)(F)F)ncc23)cc1.CCCCNc1ncc(-c2ccc(CN3CCN(C(C)C)CC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc2c(-c3ccc(C(C)N4CCN(C(C)C)CC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)nn(C3CCC(OC(=O)[C@@H](N)C(C)C)CC3)c2n1.Cc1ccc(CNc2ncc(-c3ccc(CN4CCN(C(C)C)CC4)cn3)c(NC3CCC(O)CC3)n2)cc1.Cc1ccc(CNc2ncc3c(-c4ccc(CN5CCN(C(C)C)CC5)cc4)cn(C4CCC(O)CC4)c3n2)cc1
InChIInChI=1S/C34H52N8O2.C34H44N6O.C31H43N7O.C30H45N7O.C30H44N6O.C28H38F3N7O.C27H43N7O.C24H29F3N4O/c1-6-7-16-36-34-37-21-29-31(26-10-8-25(9-11-26)22-40-17-19-41(20-18-40)24(4)5)39-42(32(29)38-34)27-12-14-28(15-13-27)44-33(43)30(35)23(2)3;1-24(2)39-18-16-38(17-19-39)22-27-8-10-28(11-9-27)32-23-40(29-12-14-30(41)15-13-29)33-31(32)21-36-34(37-33)35-20-26-6-4-25(3)5-7-26;1-22(2)38-16-14-37(15-17-38)21-25-8-13-29(32-19-25)28-20-34-31(33-18-24-6-4-23(3)5-7-24)36-30(28)35-26-9-11-27(39)12-10-26;1-5-6-15-31-30-32-20-27-28(34-37(29(27)33-30)25-11-13-26(38)14-12-25)24-9-7-23(8-10-24)22(4)36-18-16-35(17-19-36)21(2)3;1-4-5-14-31-30-32-19-27-28(21-36(29(27)33-30)25-10-12-26(37)13-11-25)24-8-6-23(7-9-24)20-34-15-17-35(18-16-34)22(2)3;1-19(2)37-15-13-36(14-16-37)18-20-3-5-21(6-4-20)25-24-17-33-27(32-12-11-28(29,30)31)34-26(24)38(35-25)22-7-9-23(39)10-8-22;1-4-5-12-28-27-30-18-24(26(32-27)31-22-7-9-23(35)10-8-22)25-11-6-21(17-29-25)19-33-13-15-34(16-14-33)20(2)3;1-15(2)16-3-5-17(6-4-16)21-14-31(18-7-9-19(32)10-8-18)22-20(21)13-29-23(30-22)28-12-11-24(25,26)27/h8-11,21,23-24,27-28,30H,6-7,12-20,22,35H2,1-5H3,(H,36,37,38);4-11,21,23-24,29-30,41H,12-20,22H2,1-3H3,(H,35,36,37);4-8,13,19-20,22,26-27,39H,9-12,14-18,21H2,1-3H3,(H2,33,34,35,36);7-10,20-22,25-26,38H,5-6,11-19H2,1-4H3,(H,31,32,33);6-9,19,21-22,25-26,37H,4-5,10-18,20H2,1-3H3,(H,31,32,33);3-6,17,19,22-23,39H,7-16,18H2,1-2H3,(H,32,33,34);6,11,17-18,20,22-23,35H,4-5,7-10,12-16,19H2,1-3H3,(H2,28,30,31,32);3-6,13-15,18-19,32H,7-12H2,1-2H3,(H,28,29,30)/t27?,28?,30-;;;;;;;/m0......./s1
InChIKeyCPDNNGNWYFXCTL-QYQTVVDFSA-N
MW4185.66 g/mol
LogP41.46
Rot. Bonds71

About 4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 167552581) has the molecular formula C238H338F6N52O9 and a molecular weight of 4185.66 g/mol. Its IUPAC name is 4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
PubChem CID167552581
Molecular FormulaC238H338F6N52O9
Molecular Weight4185.66 g/mol
Exact Mass4182.75
IUPAC Name4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCC(C)N1CCN(Cc2ccc(-c3nn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CC(C)c1ccc(-c2cn(C3CCC(O)CC3)c3nc(NCCC(F)(F)F)ncc23)cc1.CCCCNc1ncc(-c2ccc(CN3CCN(C(C)C)CC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc2c(-c3ccc(C(C)N4CCN(C(C)C)CC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)nn(C3CCC(OC(=O)[C@@H](N)C(C)C)CC3)c2n1.Cc1ccc(CNc2ncc(-c3ccc(CN4CCN(C(C)C)CC4)cn3)c(NC3CCC(O)CC3)n2)cc1.Cc1ccc(CNc2ncc3c(-c4ccc(CN5CCN(C(C)C)CC5)cc4)cn(C4CCC(O)CC4)c3n2)cc1
InChIInChI=1S/C34H52N8O2.C34H44N6O.C31H43N7O.C30H45N7O.C30H44N6O.C28H38F3N7O.C27H43N7O.C24H29F3N4O/c1-6-7-16-36-34-37-21-29-31(26-10-8-25(9-11-26)22-40-17-19-41(20-18-40)24(4)5)39-42(32(29)38-34)27-12-14-28(15-13-27)44-33(43)30(35)23(2)3;1-24(2)39-18-16-38(17-19-39)22-27-8-10-28(11-9-27)32-23-40(29-12-14-30(41)15-13-29)33-31(32)21-36-34(37-33)35-20-26-6-4-25(3)5-7-26;1-22(2)38-16-14-37(15-17-38)21-25-8-13-29(32-19-25)28-20-34-31(33-18-24-6-4-23(3)5-7-24)36-30(28)35-26-9-11-27(39)12-10-26;1-5-6-15-31-30-32-20-27-28(34-37(29(27)33-30)25-11-13-26(38)14-12-25)24-9-7-23(8-10-24)22(4)36-18-16-35(17-19-36)21(2)3;1-4-5-14-31-30-32-19-27-28(21-36(29(27)33-30)25-10-12-26(37)13-11-25)24-8-6-23(7-9-24)20-34-15-17-35(18-16-34)22(2)3;1-19(2)37-15-13-36(14-16-37)18-20-3-5-21(6-4-20)25-24-17-33-27(32-12-11-28(29,30)31)34-26(24)38(35-25)22-7-9-23(39)10-8-22;1-4-5-12-28-27-30-18-24(26(32-27)31-22-7-9-23(35)10-8-22)25-11-6-21(17-29-25)19-33-13-15-34(16-14-33)20(2)3;1-15(2)16-3-5-17(6-4-16)21-14-31(18-7-9-19(32)10-8-18)22-20(21)13-29-23(30-22)28-12-11-24(25,26)27/h8-11,21,23-24,27-28,30H,6-7,12-20,22,35H2,1-5H3,(H,36,37,38);4-11,21,23-24,29-30,41H,12-20,22H2,1-3H3,(H,35,36,37);4-8,13,19-20,22,26-27,39H,9-12,14-18,21H2,1-3H3,(H2,33,34,35,36);7-10,20-22,25-26,38H,5-6,11-19H2,1-4H3,(H,31,32,33);6-9,19,21-22,25-26,37H,4-5,10-18,20H2,1-3H3,(H,31,32,33);3-6,17,19,22-23,39H,7-16,18H2,1-2H3,(H,32,33,34);6,11,17-18,20,22-23,35H,4-5,7-10,12-16,19H2,1-3H3,(H2,28,30,31,32);3-6,13-15,18-19,32H,7-12H2,1-2H3,(H,28,29,30)/t27?,28?,30-;;;;;;;/m0......./s1
InChIKeyCPDNNGNWYFXCTL-QYQTVVDFSA-N
XLogP41.46
TPSA659.86 Ų
H-Bond Donors18
H-Bond Acceptors61
Rotatable Bonds71
Heavy Atoms305
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004185.66
LogP ≤ 541.46
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1061

Analyze 4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 167552581) is 4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is CC(C)N1CCN(Cc2ccc(-c3nn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CC(C)c1ccc(-c2cn(C3CCC(O)CC3)c3nc(NCCC(F)(F)F)ncc23)cc1.CCCCNc1ncc(-c2ccc(CN3CCN(C(C)C)CC3)cn2)c(NC2CCC(O)CC2)n1.CCCCNc1ncc2c(-c3ccc(C(C)N4CCN(C(C)C)CC4)cc3)nn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)nn(C3CCC(OC(=O)[C@@H](N)C(C)C)CC3)c2n1.Cc1ccc(CNc2ncc(-c3ccc(CN4CCN(C(C)C)CC4)cn3)c(NC3CCC(O)CC3)n2)cc1.Cc1ccc(CNc2ncc3c(-c4ccc(CN5CCN(C(C)C)CC5)cc4)cn(C4CCC(O)CC4)c3n2)cc1.
What is the InChIKey of 4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The InChIKey is CPDNNGNWYFXCTL-QYQTVVDFSA-N. The full InChI is InChI=1S/C34H52N8O2.C34H44N6O.C31H43N7O.C30H45N7O.C30H44N6O.C28H38F3N7O.C27H43N7O.C24H29F3N4O/c1-6-7-16-36-34-37-21-29-31(26-10-8-25(9-11-26)22-40-17-19-41(20-18-40)24(4)5)39-42(32(29)38-34)27-12-14-28(15-13-27)44-33(43)30(35)23(2)3;1-24(2)39-18-16-38(17-19-39)22-27-8-10-28(11-9-27)32-23-40(29-12-14-30(41)15-13-29)33-31(32)21-36-34(37-33)35-20-26-6-4-25(3)5-7-26;1-22(2)38-16-14-37(15-17-38)21-25-8-13-29(32-19-25)28-20-34-31(33-18-24-6-4-23(3)5-7-24)36-30(28)35-26-9-11-27(39)12-10-26;1-5-6-15-31-30-32-20-27-28(34-37(29(27)33-30)25-11-13-26(38)14-12-25)24-9-7-23(8-10-24)22(4)36-18-16-35(17-19-36)21(2)3;1-4-5-14-31-30-32-19-27-28(21-36(29(27)33-30)25-10-12-26(37)13-11-25)24-8-6-23(7-9-24)20-34-15-17-35(18-16-34)22(2)3;1-19(2)37-15-13-36(14-16-37)18-20-3-5-21(6-4-20)25-24-17-33-27(32-12-11-28(29,30)31)34-26(24)38(35-25)22-7-9-23(39)10-8-22;1-4-5-12-28-27-30-18-24(26(32-27)31-22-7-9-23(35)10-8-22)25-11-6-21(17-29-25)19-33-13-15-34(16-14-33)20(2)3;1-15(2)16-3-5-17(6-4-16)21-14-31(18-7-9-19(32)10-8-18)22-20(21)13-29-23(30-22)28-12-11-24(25,26)27/h8-11,21,23-24,27-28,30H,6-7,12-20,22,35H2,1-5H3,(H,36,37,38);4-11,21,23-24,29-30,41H,12-20,22H2,1-3H3,(H,35,36,37);4-8,13,19-20,22,26-27,39H,9-12,14-18,21H2,1-3H3,(H2,33,34,35,36);7-10,20-22,25-26,38H,5-6,11-19H2,1-4H3,(H,31,32,33);6-9,19,21-22,25-26,37H,4-5,10-18,20H2,1-3H3,(H,31,32,33);3-6,17,19,22-23,39H,7-16,18H2,1-2H3,(H,32,33,34);6,11,17-18,20,22-23,35H,4-5,7-10,12-16,19H2,1-3H3,(H2,28,30,31,32);3-6,13-15,18-19,32H,7-12H2,1-2H3,(H,28,29,30)/t27?,28?,30-;;;;;;;/m0......./s1.
What are the key properties of 4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 4185.66 g/mol, XLogP of 41.46, 71 rotatable bonds, 18 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(butylamino)-3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;[4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] (2S)-2-amino-3-methylbutanoate;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-(butylamino)-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[2-[(4-methylphenyl)methylamino]-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[[2-[(4-methylphenyl)methylamino]-5-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[5-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 167552581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).