(3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

C206H293FN60O15S3 — CID 158824113

IUPAC(3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NC(=O)C3CCNCC3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(NC3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc(NCC3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(NCC3CCCCC3)cc(NCC3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NCC3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(O)CCNC[C@H]3O)nc12.CC(C)c1cnn2c(NCc3ccncc3)cc(NCC3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(Nc3ccc(N4CCN(C)CC4)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NCC3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(Nc3csc4ccccc34)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C26H36FN7O3S.C26H38N8O.C23H33N7O3S.C23H28N6OS.C22H30N6O2.C22H36N6O.C22H30N6O.C21H33N7O2.C21H29N7O/c1-17(2)22-15-30-34-25(13-24(32-26(22)34)29-14-18-7-10-28-16-23(18)35)31-20-8-11-33(12-9-20)38(36,37)21-5-3-19(27)4-6-21;1-18(2)22-16-29-34-25(14-24(31-26(22)34)28-15-19-8-9-27-17-23(19)35)30-20-4-6-21(7-5-20)33-12-10-32(3)11-13-33;1-15(2)19-13-26-30-22(27-17-5-7-18(8-6-17)34(32,33)29(3)4)11-21(28-23(19)30)25-12-16-9-10-24-14-20(16)31;1-14(2)17-11-26-29-22(27-18-13-31-20-6-4-3-5-16(18)20)9-21(28-23(17)29)25-10-15-7-8-24-12-19(15)30;1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29;2*1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29;1-13(2)16-11-25-28-19(27-21(30)14-3-6-22-7-4-14)9-18(26-20(16)28)24-10-15-5-8-23-12-17(15)29;1-14(2)17-12-26-28-20(25-10-15-3-6-22-7-4-15)9-19(27-21(17)28)24-11-16-5-8-23-13-18(16)29/h3-6,13,15,17-18,20,23,28,31,35H,7-12,14,16H2,1-2H3,(H,29,32);4-7,14,16,18-19,23,27,30,35H,8-13,15,17H2,1-3H3,(H,28,31);5-8,11,13,15-16,20,24,27,31H,9-10,12,14H2,1-4H3,(H,25,28);3-6,9,11,13-15,19,24,27,30H,7-8,10,12H2,1-2H3,(H,25,28);3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27);10,13,15-17,19,23,25,29H,3-9,11-12,14H2,1-2H3,(H,24,27);3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27);9,11,13-15,17,22-23,29H,3-8,10,12H2,1-2H3,(H,24,26)(H,27,30);3-4,6-7,9,12,14,16,18,23,25,29H,5,8,10-11,13H2,1-2H3,(H,24,27)/t18?,23-;19-,23+;16?,20-;15-,19+;18-,22-;2*17?,19-;15-,17+;16?,18-/m010110010/s1
InChIKeyIWFWSNAVZHSYAV-IEPOCLJBSA-N
MW3965.21 g/mol
LogP23.24
Rot. Bonds63

About (3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

(3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 158824113) has the molecular formula C206H293FN60O15S3 and a molecular weight of 3965.21 g/mol. Its IUPAC name is (3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID158824113
Molecular FormulaC206H293FN60O15S3
Molecular Weight3965.21 g/mol
Exact Mass3962.32
IUPAC Name(3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCC(C)c1cnn2c(NC(=O)C3CCNCC3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(NC3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc(NCC3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(NCC3CCCCC3)cc(NCC3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NCC3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(O)CCNC[C@H]3O)nc12.CC(C)c1cnn2c(NCc3ccncc3)cc(NCC3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(Nc3ccc(N4CCN(C)CC4)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NCC3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(Nc3csc4ccccc34)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIInChI=1S/C26H36FN7O3S.C26H38N8O.C23H33N7O3S.C23H28N6OS.C22H30N6O2.C22H36N6O.C22H30N6O.C21H33N7O2.C21H29N7O/c1-17(2)22-15-30-34-25(13-24(32-26(22)34)29-14-18-7-10-28-16-23(18)35)31-20-8-11-33(12-9-20)38(36,37)21-5-3-19(27)4-6-21;1-18(2)22-16-29-34-25(14-24(31-26(22)34)28-15-19-8-9-27-17-23(19)35)30-20-4-6-21(7-5-20)33-12-10-32(3)11-13-33;1-15(2)19-13-26-30-22(27-17-5-7-18(8-6-17)34(32,33)29(3)4)11-21(28-23(19)30)25-12-16-9-10-24-14-20(16)31;1-14(2)17-11-26-29-22(27-18-13-31-20-6-4-3-5-16(18)20)9-21(28-23(17)29)25-10-15-7-8-24-12-19(15)30;1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29;2*1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29;1-13(2)16-11-25-28-19(27-21(30)14-3-6-22-7-4-14)9-18(26-20(16)28)24-10-15-5-8-23-12-17(15)29;1-14(2)17-12-26-28-20(25-10-15-3-6-22-7-4-15)9-19(27-21(17)28)24-11-16-5-8-23-13-18(16)29/h3-6,13,15,17-18,20,23,28,31,35H,7-12,14,16H2,1-2H3,(H,29,32);4-7,14,16,18-19,23,27,30,35H,8-13,15,17H2,1-3H3,(H,28,31);5-8,11,13,15-16,20,24,27,31H,9-10,12,14H2,1-4H3,(H,25,28);3-6,9,11,13-15,19,24,27,30H,7-8,10,12H2,1-2H3,(H,25,28);3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27);10,13,15-17,19,23,25,29H,3-9,11-12,14H2,1-2H3,(H,24,27);3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27);9,11,13-15,17,22-23,29H,3-8,10,12H2,1-2H3,(H,24,26)(H,27,30);3-4,6-7,9,12,14,16,18,23,25,29H,5,8,10-11,13H2,1-2H3,(H,24,27)/t18?,23-;19-,23+;16?,20-;15-,19+;18-,22-;2*17?,19-;15-,17+;16?,18-/m010110010/s1
InChIKeyIWFWSNAVZHSYAV-IEPOCLJBSA-N
XLogP23.24
TPSA922.05 Ų
H-Bond Donors38
H-Bond Acceptors73
Rotatable Bonds63
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003965.21
LogP ≤ 523.24
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1073

Analyze (3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol with MolForge

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What is the IUPAC name of (3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 158824113) is (3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is CC(C)c1cnn2c(NC(=O)C3CCNCC3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(NC3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc(NCC3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(NCC3CCCCC3)cc(NCC3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NCC3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@]3(O)CCNC[C@H]3O)nc12.CC(C)c1cnn2c(NCc3ccncc3)cc(NCC3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(Nc3ccc(N4CCN(C)CC4)cc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NCC3CCNC[C@@H]3O)nc12.CC(C)c1cnn2c(Nc3csc4ccccc34)cc(NC[C@H]3CCNC[C@@H]3O)nc12.
What is the InChIKey of (3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is IWFWSNAVZHSYAV-IEPOCLJBSA-N. The full InChI is InChI=1S/C26H36FN7O3S.C26H38N8O.C23H33N7O3S.C23H28N6OS.C22H30N6O2.C22H36N6O.C22H30N6O.C21H33N7O2.C21H29N7O/c1-17(2)22-15-30-34-25(13-24(32-26(22)34)29-14-18-7-10-28-16-23(18)35)31-20-8-11-33(12-9-20)38(36,37)21-5-3-19(27)4-6-21;1-18(2)22-16-29-34-25(14-24(31-26(22)34)28-15-19-8-9-27-17-23(19)35)30-20-4-6-21(7-5-20)33-12-10-32(3)11-13-33;1-15(2)19-13-26-30-22(27-17-5-7-18(8-6-17)34(32,33)29(3)4)11-21(28-23(19)30)25-12-16-9-10-24-14-20(16)31;1-14(2)17-11-26-29-22(27-18-13-31-20-6-4-3-5-16(18)20)9-21(28-23(17)29)25-10-15-7-8-24-12-19(15)30;1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29;2*1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29;1-13(2)16-11-25-28-19(27-21(30)14-3-6-22-7-4-14)9-18(26-20(16)28)24-10-15-5-8-23-12-17(15)29;1-14(2)17-12-26-28-20(25-10-15-3-6-22-7-4-15)9-19(27-21(17)28)24-11-16-5-8-23-13-18(16)29/h3-6,13,15,17-18,20,23,28,31,35H,7-12,14,16H2,1-2H3,(H,29,32);4-7,14,16,18-19,23,27,30,35H,8-13,15,17H2,1-3H3,(H,28,31);5-8,11,13,15-16,20,24,27,31H,9-10,12,14H2,1-4H3,(H,25,28);3-6,9,11,13-15,19,24,27,30H,7-8,10,12H2,1-2H3,(H,25,28);3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27);10,13,15-17,19,23,25,29H,3-9,11-12,14H2,1-2H3,(H,24,27);3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27);9,11,13-15,17,22-23,29H,3-8,10,12H2,1-2H3,(H,24,26)(H,27,30);3-4,6-7,9,12,14,16,18,23,25,29H,5,8,10-11,13H2,1-2H3,(H,24,27)/t18?,23-;19-,23+;16?,20-;15-,19+;18-,22-;2*17?,19-;15-,17+;16?,18-/m010110010/s1.
What are the key properties of (3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 3965.21 g/mol, XLogP of 23.24, 63 rotatable bonds, 38 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[[7-(1-benzothiophen-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol;(3R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-(cyclohexylmethylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[7-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;4-[[5-[[(3R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-N,N-dimethylbenzenesulfonamide;N-[5-[[(3R,4R)-3-hydroxypiperidin-4-yl]methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxamide;(3R,4R)-4-[[[7-[4-(4-methylpiperazin-1-yl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;(3R)-4-[[[3-propan-2-yl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 158824113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).