4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol)

C270H398F15N57O9 — CID 167617341

IUPAC4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol)
SMILESCC(C)C1CCC(c2cn(C3CCC(O)CC3)c3nc(NCCC(F)(F)F)ncc23)CC1.CC(C)N1CCN(C(C)c2ccc(-c3nn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CC(C)N1CCN(C(C)c2ccc(-c3nn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCC(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCCF)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3nn(C4CCCCC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CCCCNc1ncc2c(C3=CCN(C(C)C)CC3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(C3CCC(C(C)C)CC3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(C3CCC(CN4CCN(C(C)C)CC4)CC3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(C3CCN(C(C)C)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C30H50N6O.2C29H40F3N7O.C29H41FN6O.C28H38F3N7.C28H38F2N6O.C25H40N4O.C24H35F3N4O.C24H39N5O.C24H37N5O/c1-4-5-14-31-30-32-19-27-28(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;2*1-19(2)37-14-16-38(17-15-37)20(3)21-4-6-22(7-5-21)26-25-18-34-28(33-13-12-29(30,31)32)35-27(25)39(36-26)23-8-10-24(40)11-9-23;1-21(2)35-16-14-34(15-17-35)19-22-4-6-23(7-5-22)27-20-36(24-8-10-25(37)11-9-24)28-26(27)18-32-29(33-28)31-13-3-12-30;1-20(2)37-16-14-36(15-17-37)19-21-8-10-22(11-9-21)25-24-18-33-27(32-13-12-28(29,30)31)34-26(24)38(35-25)23-6-4-3-5-7-23;1-19(2)35-13-11-34(12-14-35)17-20-3-5-21(6-4-20)25-18-36(22-7-9-23(37)10-8-22)27-24(25)15-31-28(33-27)32-16-26(29)30;1-4-5-14-26-25-27-15-22-23(19-8-6-18(7-9-19)17(2)3)16-29(24(22)28-25)20-10-12-21(30)13-11-20;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;2*1-4-5-12-25-24-26-15-21-22(18-10-13-28(14-11-18)17(2)3)16-29(23(21)27-24)19-6-8-20(30)9-7-19/h19,21-26,37H,4-18,20H2,1-3H3,(H,31,32,33);2*4-7,18-20,23-24,40H,8-17H2,1-3H3,(H,33,34,35);4-7,18,20-21,24-25,37H,3,8-17,19H2,1-2H3,(H,31,32,33);8-11,18,20,23H,3-7,12-17,19H2,1-2H3,(H,32,33,34);3-6,15,18-19,22-23,26,37H,7-14,16-17H2,1-2H3,(H,31,32,33);15-21,30H,4-14H2,1-3H3,(H,26,27,28);13-19,32H,3-12H2,1-2H3,(H,28,29,30);15-20,30H,4-14H2,1-3H3,(H,25,26,27);10,15-17,19-20,30H,4-9,11-14H2,1-3H3,(H,25,26,27)
InChIKeyLXVXBOZXMOUQCT-UHFFFAOYSA-N
MW4871.51 g/mol
LogP53.37
Rot. Bonds77

About 4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol)

4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol) (PubChem CID 167617341) has the molecular formula C270H398F15N57O9 and a molecular weight of 4871.51 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol).

Molecular Properties

Compound Name4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol)
PubChem CID167617341
Molecular FormulaC270H398F15N57O9
Molecular Weight4871.51 g/mol
Exact Mass4868.22
IUPAC Name4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol)
SMILESCC(C)C1CCC(c2cn(C3CCC(O)CC3)c3nc(NCCC(F)(F)F)ncc23)CC1.CC(C)N1CCN(C(C)c2ccc(-c3nn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CC(C)N1CCN(C(C)c2ccc(-c3nn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCC(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCCF)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3nn(C4CCCCC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CCCCNc1ncc2c(C3=CCN(C(C)C)CC3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(C3CCC(C(C)C)CC3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(C3CCC(CN4CCN(C(C)C)CC4)CC3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(C3CCN(C(C)C)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C30H50N6O.2C29H40F3N7O.C29H41FN6O.C28H38F3N7.C28H38F2N6O.C25H40N4O.C24H35F3N4O.C24H39N5O.C24H37N5O/c1-4-5-14-31-30-32-19-27-28(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;2*1-19(2)37-14-16-38(17-15-37)20(3)21-4-6-22(7-5-21)26-25-18-34-28(33-13-12-29(30,31)32)35-27(25)39(36-26)23-8-10-24(40)11-9-23;1-21(2)35-16-14-34(15-17-35)19-22-4-6-23(7-5-22)27-20-36(24-8-10-25(37)11-9-24)28-26(27)18-32-29(33-28)31-13-3-12-30;1-20(2)37-16-14-36(15-17-37)19-21-8-10-22(11-9-21)25-24-18-33-27(32-13-12-28(29,30)31)34-26(24)38(35-25)23-6-4-3-5-7-23;1-19(2)35-13-11-34(12-14-35)17-20-3-5-21(6-4-20)25-18-36(22-7-9-23(37)10-8-22)27-24(25)15-31-28(33-27)32-16-26(29)30;1-4-5-14-26-25-27-15-22-23(19-8-6-18(7-9-19)17(2)3)16-29(24(22)28-25)20-10-12-21(30)13-11-20;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;2*1-4-5-12-25-24-26-15-21-22(18-10-13-28(14-11-18)17(2)3)16-29(23(21)27-24)19-6-8-20(30)9-7-19/h19,21-26,37H,4-18,20H2,1-3H3,(H,31,32,33);2*4-7,18-20,23-24,40H,8-17H2,1-3H3,(H,33,34,35);4-7,18,20-21,24-25,37H,3,8-17,19H2,1-2H3,(H,31,32,33);8-11,18,20,23H,3-7,12-17,19H2,1-2H3,(H,32,33,34);3-6,15,18-19,22-23,26,37H,7-14,16-17H2,1-2H3,(H,31,32,33);15-21,30H,4-14H2,1-3H3,(H,26,27,28);13-19,32H,3-12H2,1-2H3,(H,28,29,30);15-20,30H,4-14H2,1-3H3,(H,25,26,27);10,15-17,19-20,30H,4-9,11-14H2,1-3H3,(H,25,26,27)
InChIKeyLXVXBOZXMOUQCT-UHFFFAOYSA-N
XLogP53.37
TPSA693.50 Ų
H-Bond Donors19
H-Bond Acceptors66
Rotatable Bonds77
Heavy Atoms351
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004871.51
LogP ≤ 553.37
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1066

Analyze 4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol) with MolForge

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What is the IUPAC name of 4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol)?
The IUPAC name of 4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol) (CID 167617341) is 4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol).
What is the SMILES notation for 4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol)?
The canonical SMILES for 4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol) is CC(C)C1CCC(c2cn(C3CCC(O)CC3)c3nc(NCCC(F)(F)F)ncc23)CC1.CC(C)N1CCN(C(C)c2ccc(-c3nn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CC(C)N1CCN(C(C)c2ccc(-c3nn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCC(F)F)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCCF)ncc34)cc2)CC1.CC(C)N1CCN(Cc2ccc(-c3nn(C4CCCCC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.CCCCNc1ncc2c(C3=CCN(C(C)C)CC3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(C3CCC(C(C)C)CC3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(C3CCC(CN4CCN(C(C)C)CC4)CC3)cn(C3CCC(O)CC3)c2n1.CCCCNc1ncc2c(C3CCN(C(C)C)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol)?
The InChIKey is LXVXBOZXMOUQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N6O.2C29H40F3N7O.C29H41FN6O.C28H38F3N7.C28H38F2N6O.C25H40N4O.C24H35F3N4O.C24H39N5O.C24H37N5O/c1-4-5-14-31-30-32-19-27-28(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;2*1-19(2)37-14-16-38(17-15-37)20(3)21-4-6-22(7-5-21)26-25-18-34-28(33-13-12-29(30,31)32)35-27(25)39(36-26)23-8-10-24(40)11-9-23;1-21(2)35-16-14-34(15-17-35)19-22-4-6-23(7-5-22)27-20-36(24-8-10-25(37)11-9-24)28-26(27)18-32-29(33-28)31-13-3-12-30;1-20(2)37-16-14-36(15-17-37)19-21-8-10-22(11-9-21)25-24-18-33-27(32-13-12-28(29,30)31)34-26(24)38(35-25)23-6-4-3-5-7-23;1-19(2)35-13-11-34(12-14-35)17-20-3-5-21(6-4-20)25-18-36(22-7-9-23(37)10-8-22)27-24(25)15-31-28(33-27)32-16-26(29)30;1-4-5-14-26-25-27-15-22-23(19-8-6-18(7-9-19)17(2)3)16-29(24(22)28-25)20-10-12-21(30)13-11-20;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;2*1-4-5-12-25-24-26-15-21-22(18-10-13-28(14-11-18)17(2)3)16-29(23(21)27-24)19-6-8-20(30)9-7-19/h19,21-26,37H,4-18,20H2,1-3H3,(H,31,32,33);2*4-7,18-20,23-24,40H,8-17H2,1-3H3,(H,33,34,35);4-7,18,20-21,24-25,37H,3,8-17,19H2,1-2H3,(H,31,32,33);8-11,18,20,23H,3-7,12-17,19H2,1-2H3,(H,32,33,34);3-6,15,18-19,22-23,26,37H,7-14,16-17H2,1-2H3,(H,31,32,33);15-21,30H,4-14H2,1-3H3,(H,26,27,28);13-19,32H,3-12H2,1-2H3,(H,28,29,30);15-20,30H,4-14H2,1-3H3,(H,25,26,27);10,15-17,19-20,30H,4-9,11-14H2,1-3H3,(H,25,26,27).
What are the key properties of 4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol)?
4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol) has a molecular weight of 4871.51 g/mol, XLogP of 53.37, 77 rotatable bonds, 19 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-(4-propan-2-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(butylamino)-5-(1-propan-2-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-cyclohexyl-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine;4-[2-(2,2-difluoroethylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-(3-fluoropropylamino)-5-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[5-(4-propan-2-ylcyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;bis(4-[3-[4-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol) is sourced from PubChem (CID 167617341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).