tert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C194H220Cl3F2N45O23S3 — CID 161221160

IUPACtert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(n1ccc3c(Nc4ccc(C#N)cc4Cl)ncnc31)C2.CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(n1ccc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc31)C2.CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(n1ncc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc31)C2.CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(C#N)cc5Cl)ncnc42)C3)CC1.CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(C#N)cc5Cl)ncnc42)C3)CCC1.Cc1ncccc1Oc1ncnc2c1ccn2C1C[C@@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.Cc1ncccc1Oc1ncnc2c1ccn2C1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1.Cc1ncccc1Oc1ncnc2c1cnn2C1C[C@@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H27ClN6O2.C25H25ClN6O2.C25H27ClN6O2.C25H30FN5O4S.C24H29FN6O4S.C24H29N5O3.C23H28N6O3.C22H25N5O3S/c1-26(8-2-9-26)35-25(34)33-17-4-5-18(33)13-19(12-17)32-10-7-20-23(29-15-30-24(20)32)31-22-6-3-16(14-28)11-21(22)27;1-25(7-8-25)34-24(33)32-16-3-4-17(32)12-18(11-16)31-9-6-19-22(28-14-29-23(19)31)30-21-5-2-15(13-27)10-20(21)26;1-25(2,3)34-24(33)32-16-5-6-17(32)12-18(11-16)31-9-8-19-22(28-14-29-23(19)31)30-21-7-4-15(13-27)10-20(21)26;1-25(2,3)35-24(32)31-15-5-6-16(31)12-17(11-15)30-10-9-19-22(27-14-28-23(19)30)29-21-8-7-18(13-20(21)26)36(4,33)34;1-24(2,3)35-23(32)30-14-5-6-15(30)10-16(9-14)31-22-18(12-28-31)21(26-13-27-22)29-20-8-7-17(11-19(20)25)36(4,33)34;1-15-20(6-5-10-25-15)31-22-19-9-11-28(21(19)26-14-27-22)18-12-16-7-8-17(13-18)29(16)23(30)32-24(2,3)4;1-14-19(6-5-9-24-14)31-21-18-12-27-29(20(18)25-13-26-21)17-10-15-7-8-16(11-17)28(15)22(30)32-23(2,3)4;1-14-20(3-2-9-23-14)30-22-19-8-10-26(21(19)24-13-25-22)17-11-15-4-5-16(12-17)27(15)31(28,29)18-6-7-18/h3,6-7,10-11,15,17-19H,2,4-5,8-9,12-13H2,1H3,(H,29,30,31);2,5-6,9-10,14,16-18H,3-4,7-8,11-12H2,1H3,(H,28,29,30);4,7-10,14,16-18H,5-6,11-12H2,1-3H3,(H,28,29,30);7-10,13-17H,5-6,11-12H2,1-4H3,(H,27,28,29);7-8,11-16H,5-6,9-10H2,1-4H3,(H,26,27,29);5-6,9-11,14,16-18H,7-8,12-13H2,1-4H3;5-6,9,12-13,15-17H,7-8,10-11H2,1-4H3;2-3,8-10,13,15-18H,4-7,11-12H2,1H3/t17-,18-;2*16-,17-;15-,16-;14-,15-;16-,17-;2*15-,16-/m00000000/s1
InChIKeyUXNIJACSTYEJJU-SYCMIYDMSA-N
MW3790.74 g/mol
LogP39.39
Rot. Bonds30

About tert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 161221160) has the molecular formula C194H220Cl3F2N45O23S3 and a molecular weight of 3790.74 g/mol. Its IUPAC name is tert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID161221160
Molecular FormulaC194H220Cl3F2N45O23S3
Molecular Weight3790.74 g/mol
Exact Mass3786.56
IUPAC Nametert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(n1ccc3c(Nc4ccc(C#N)cc4Cl)ncnc31)C2.CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(n1ccc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc31)C2.CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(n1ncc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc31)C2.CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(C#N)cc5Cl)ncnc42)C3)CC1.CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(C#N)cc5Cl)ncnc42)C3)CCC1.Cc1ncccc1Oc1ncnc2c1ccn2C1C[C@@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.Cc1ncccc1Oc1ncnc2c1ccn2C1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1.Cc1ncccc1Oc1ncnc2c1cnn2C1C[C@@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H27ClN6O2.C25H25ClN6O2.C25H27ClN6O2.C25H30FN5O4S.C24H29FN6O4S.C24H29N5O3.C23H28N6O3.C22H25N5O3S/c1-26(8-2-9-26)35-25(34)33-17-4-5-18(33)13-19(12-17)32-10-7-20-23(29-15-30-24(20)32)31-22-6-3-16(14-28)11-21(22)27;1-25(7-8-25)34-24(33)32-16-3-4-17(32)12-18(11-16)31-9-6-19-22(28-14-29-23(19)31)30-21-5-2-15(13-27)10-20(21)26;1-25(2,3)34-24(33)32-16-5-6-17(32)12-18(11-16)31-9-8-19-22(28-14-29-23(19)31)30-21-7-4-15(13-27)10-20(21)26;1-25(2,3)35-24(32)31-15-5-6-16(31)12-17(11-15)30-10-9-19-22(27-14-28-23(19)30)29-21-8-7-18(13-20(21)26)36(4,33)34;1-24(2,3)35-23(32)30-14-5-6-15(30)10-16(9-14)31-22-18(12-28-31)21(26-13-27-22)29-20-8-7-17(11-19(20)25)36(4,33)34;1-15-20(6-5-10-25-15)31-22-19-9-11-28(21(19)26-14-27-22)18-12-16-7-8-17(13-18)29(16)23(30)32-24(2,3)4;1-14-19(6-5-9-24-14)31-21-18-12-27-29(20(18)25-13-26-21)17-10-15-7-8-16(11-17)28(15)22(30)32-23(2,3)4;1-14-20(3-2-9-23-14)30-22-19-8-10-26(21(19)24-13-25-22)17-11-15-4-5-16(12-17)27(15)31(28,29)18-6-7-18/h3,6-7,10-11,15,17-19H,2,4-5,8-9,12-13H2,1H3,(H,29,30,31);2,5-6,9-10,14,16-18H,3-4,7-8,11-12H2,1H3,(H,28,29,30);4,7-10,14,16-18H,5-6,11-12H2,1-3H3,(H,28,29,30);7-10,13-17H,5-6,11-12H2,1-4H3,(H,27,28,29);7-8,11-16H,5-6,9-10H2,1-4H3,(H,26,27,29);5-6,9-11,14,16-18H,7-8,12-13H2,1-4H3;5-6,9,12-13,15-17H,7-8,10-11H2,1-4H3;2-3,8-10,13,15-18H,4-7,11-12H2,1H3/t17-,18-;2*16-,17-;15-,16-;14-,15-;16-,17-;2*15-,16-/m00000000/s1
InChIKeyUXNIJACSTYEJJU-SYCMIYDMSA-N
XLogP39.39
TPSA781.78 Ų
H-Bond Donors5
H-Bond Acceptors60
Rotatable Bonds30
Heavy Atoms270
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003790.74
LogP ≤ 539.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1060

Analyze tert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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What is the IUPAC name of tert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 161221160) is tert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(n1ccc3c(Nc4ccc(C#N)cc4Cl)ncnc31)C2.CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(n1ccc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc31)C2.CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(n1ncc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc31)C2.CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(C#N)cc5Cl)ncnc42)C3)CC1.CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(C#N)cc5Cl)ncnc42)C3)CCC1.Cc1ncccc1Oc1ncnc2c1ccn2C1C[C@@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.Cc1ncccc1Oc1ncnc2c1ccn2C1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1.Cc1ncccc1Oc1ncnc2c1cnn2C1C[C@@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UXNIJACSTYEJJU-SYCMIYDMSA-N. The full InChI is InChI=1S/C26H27ClN6O2.C25H25ClN6O2.C25H27ClN6O2.C25H30FN5O4S.C24H29FN6O4S.C24H29N5O3.C23H28N6O3.C22H25N5O3S/c1-26(8-2-9-26)35-25(34)33-17-4-5-18(33)13-19(12-17)32-10-7-20-23(29-15-30-24(20)32)31-22-6-3-16(14-28)11-21(22)27;1-25(7-8-25)34-24(33)32-16-3-4-17(32)12-18(11-16)31-9-6-19-22(28-14-29-23(19)31)30-21-5-2-15(13-27)10-20(21)26;1-25(2,3)34-24(33)32-16-5-6-17(32)12-18(11-16)31-9-8-19-22(28-14-29-23(19)31)30-21-7-4-15(13-27)10-20(21)26;1-25(2,3)35-24(32)31-15-5-6-16(31)12-17(11-15)30-10-9-19-22(27-14-28-23(19)30)29-21-8-7-18(13-20(21)26)36(4,33)34;1-24(2,3)35-23(32)30-14-5-6-15(30)10-16(9-14)31-22-18(12-28-31)21(26-13-27-22)29-20-8-7-17(11-19(20)25)36(4,33)34;1-15-20(6-5-10-25-15)31-22-19-9-11-28(21(19)26-14-27-22)18-12-16-7-8-17(13-18)29(16)23(30)32-24(2,3)4;1-14-19(6-5-9-24-14)31-21-18-12-27-29(20(18)25-13-26-21)17-10-15-7-8-16(11-17)28(15)22(30)32-23(2,3)4;1-14-20(3-2-9-23-14)30-22-19-8-10-26(21(19)24-13-25-22)17-11-15-4-5-16(12-17)27(15)31(28,29)18-6-7-18/h3,6-7,10-11,15,17-19H,2,4-5,8-9,12-13H2,1H3,(H,29,30,31);2,5-6,9-10,14,16-18H,3-4,7-8,11-12H2,1H3,(H,28,29,30);4,7-10,14,16-18H,5-6,11-12H2,1-3H3,(H,28,29,30);7-10,13-17H,5-6,11-12H2,1-4H3,(H,27,28,29);7-8,11-16H,5-6,9-10H2,1-4H3,(H,26,27,29);5-6,9-11,14,16-18H,7-8,12-13H2,1-4H3;5-6,9,12-13,15-17H,7-8,10-11H2,1-4H3;2-3,8-10,13,15-18H,4-7,11-12H2,1H3/t17-,18-;2*16-,17-;15-,16-;14-,15-;16-,17-;2*15-,16-/m00000000/s1.
What are the key properties of tert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 3790.74 g/mol, XLogP of 39.39, 30 rotatable bonds, 5 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrazolo[5,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;7-[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidine;(1-methylcyclobutyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 161221160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).