[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C127H166F3N39O10 — CID 164966404

IUPAC[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCCNC(=O)c1ccc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cc1.CCOC(=O)N1C[C@@]2(C)CN(c3ccnc(Nc4cnn(C)c4)n3)C[C@@]2(C)C1.C[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1ccnc(Nc3ccc(C(=O)O)cc3)n1)C2.Cn1cc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C(C)(F)F)C[C@]4(C)C3)n2)cn1.Cn1cc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C5CC5(C)F)C[C@]4(C)C3)n2)cn1.Cn1cc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C25H32N6O2.C23H27N5O3.C21H28FN7O.C20H27N7O.C19H25F2N7O.C19H27N7O2/c1-4-26-21(32)17-7-9-19(10-8-17)28-23-27-12-11-20(29-23)30-13-24(2)15-31(16-25(24,3)14-30)22(33)18-5-6-18;1-22-11-27(12-23(22,2)14-28(13-22)19(29)15-3-4-15)18-9-10-24-21(26-18)25-17-7-5-16(6-8-17)20(30)31;1-19-10-28(16-5-6-23-18(26-16)25-14-8-24-27(4)9-14)11-20(19,2)13-29(12-19)17(30)15-7-21(15,3)22;1-19-10-26(11-20(19,2)13-27(12-19)17(28)14-4-5-14)16-6-7-21-18(24-16)23-15-8-22-25(3)9-15;1-17-9-27(10-18(17,2)12-28(11-17)15(29)19(3,20)21)14-5-6-22-16(25-14)24-13-7-23-26(4)8-13;1-5-28-17(27)26-12-18(2)10-25(11-19(18,3)13-26)15-6-7-20-16(23-15)22-14-8-21-24(4)9-14/h7-12,18H,4-6,13-16H2,1-3H3,(H,26,32)(H,27,28,29);5-10,15H,3-4,11-14H2,1-2H3,(H,30,31)(H,24,25,26);5-6,8-9,15H,7,10-13H2,1-4H3,(H,23,25,26);6-9,14H,4-5,10-13H2,1-3H3,(H,21,23,24);5-8H,9-12H2,1-4H3,(H,22,24,25);6-9H,5,10-13H2,1-4H3,(H,20,22,23)/t24-,25+;22-,23+;15?,19-,20+,21?;19-,20+;17-,18+;18-,19+
InChIKeyCNPABEMTKOKHDM-HFBAEFFGSA-N
MW2455.98 g/mol
LogP15.02
Rot. Bonds27

About [(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 164966404) has the molecular formula C127H166F3N39O10 and a molecular weight of 2455.98 g/mol. Its IUPAC name is [(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID164966404
Molecular FormulaC127H166F3N39O10
Molecular Weight2455.98 g/mol
Exact Mass2454.36
IUPAC Name[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCCNC(=O)c1ccc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cc1.CCOC(=O)N1C[C@@]2(C)CN(c3ccnc(Nc4cnn(C)c4)n3)C[C@@]2(C)C1.C[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1ccnc(Nc3ccc(C(=O)O)cc3)n1)C2.Cn1cc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C(C)(F)F)C[C@]4(C)C3)n2)cn1.Cn1cc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C5CC5(C)F)C[C@]4(C)C3)n2)cn1.Cn1cc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/C25H32N6O2.C23H27N5O3.C21H28FN7O.C20H27N7O.C19H25F2N7O.C19H27N7O2/c1-4-26-21(32)17-7-9-19(10-8-17)28-23-27-12-11-20(29-23)30-13-24(2)15-31(16-25(24,3)14-30)22(33)18-5-6-18;1-22-11-27(12-23(22,2)14-28(13-22)19(29)15-3-4-15)18-9-10-24-21(26-18)25-17-7-5-16(6-8-17)20(30)31;1-19-10-28(16-5-6-23-18(26-16)25-14-8-24-27(4)9-14)11-20(19,2)13-29(12-19)17(30)15-7-21(15,3)22;1-19-10-26(11-20(19,2)13-27(12-19)17(28)14-4-5-14)16-6-7-21-18(24-16)23-15-8-22-25(3)9-15;1-17-9-27(10-18(17,2)12-28(11-17)15(29)19(3,20)21)14-5-6-22-16(25-14)24-13-7-23-26(4)8-13;1-5-28-17(27)26-12-18(2)10-25(11-19(18,3)13-26)15-6-7-20-16(23-15)22-14-8-21-24(4)9-14/h7-12,18H,4-6,13-16H2,1-3H3,(H,26,32)(H,27,28,29);5-10,15H,3-4,11-14H2,1-2H3,(H,30,31)(H,24,25,26);5-6,8-9,15H,7,10-13H2,1-4H3,(H,23,25,26);6-9,14H,4-5,10-13H2,1-3H3,(H,21,23,24);5-8H,9-12H2,1-4H3,(H,22,24,25);6-9H,5,10-13H2,1-4H3,(H,20,22,23)/t24-,25+;22-,23+;15?,19-,20+,21?;19-,20+;17-,18+;18-,19+
InChIKeyCNPABEMTKOKHDM-HFBAEFFGSA-N
XLogP15.02
TPSA515.07 Ų
H-Bond Donors8
H-Bond Acceptors41
Rotatable Bonds27
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002455.98
LogP ≤ 515.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1041

Analyze [(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-cyclopropylpyrimidine;N-[4-[(3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
CID 158896165
1-[4-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate
CID 160824207
tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;2-chloro-4-(2-methylpyrazol-3-yl)pyrimidine;deuterio(fluoro)methane;2,4-dichloropyrimidine;4-(2-methylpyrazol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine;N-[4-[(3S)-3-[[4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(prop-2-enoylamino)benzoic acid
CID 160960861
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-5-cyclopropylpyrimidine;N-[4-[(3S)-3-[(5-cyclopropylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-cyclopropyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;4-(prop-2-enoylamino)benzoic acid
CID 161685915
N-[2-(dimethylamino)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-[3-(dimethylamino)propyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;N-[2-(4-methylpiperazin-1-yl)ethyl]-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;N-(2-morpholin-4-ylethyl)-4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzamide;4-[[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]carbamoylamino]benzoic acid
CID 163441213
4-[[4-[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aS,6aR)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;tert-butyl (3aR,6aS)-3a,6a-dimethyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl (3aS,6aR)-2-(2-chloropyrimidin-4-yl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 165033719
(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-prop-2-ynyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide;4-[(3aR,6aS)-2-but-3-ynyl-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[(3aS,6aR)-2-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;bis(4-[[4-[(3aS,6aR)-5-(2-fluoro-2-methylcyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-5-fluoropyrimidin-2-yl]amino]-N-ethylbenzamide);[(3aS,6aR)-2-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone
CID 165050331
4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide
CID 165091118

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 164966404) is [(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CCNC(=O)c1ccc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cc1.CCOC(=O)N1C[C@@]2(C)CN(c3ccnc(Nc4cnn(C)c4)n3)C[C@@]2(C)C1.C[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1ccnc(Nc3ccc(C(=O)O)cc3)n1)C2.Cn1cc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C(C)(F)F)C[C@]4(C)C3)n2)cn1.Cn1cc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C5CC5(C)F)C[C@]4(C)C3)n2)cn1.Cn1cc(Nc2nccc(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cn1.
What is the InChIKey of [(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is CNPABEMTKOKHDM-HFBAEFFGSA-N. The full InChI is InChI=1S/C25H32N6O2.C23H27N5O3.C21H28FN7O.C20H27N7O.C19H25F2N7O.C19H27N7O2/c1-4-26-21(32)17-7-9-19(10-8-17)28-23-27-12-11-20(29-23)30-13-24(2)15-31(16-25(24,3)14-30)22(33)18-5-6-18;1-22-11-27(12-23(22,2)14-28(13-22)19(29)15-3-4-15)18-9-10-24-21(26-18)25-17-7-5-16(6-8-17)20(30)31;1-19-10-28(16-5-6-23-18(26-16)25-14-8-24-27(4)9-14)11-20(19,2)13-29(12-19)17(30)15-7-21(15,3)22;1-19-10-26(11-20(19,2)13-27(12-19)17(28)14-4-5-14)16-6-7-21-18(24-16)23-15-8-22-25(3)9-15;1-17-9-27(10-18(17,2)12-28(11-17)15(29)19(3,20)21)14-5-6-22-16(25-14)24-13-7-23-26(4)8-13;1-5-28-17(27)26-12-18(2)10-25(11-19(18,3)13-26)15-6-7-20-16(23-15)22-14-8-21-24(4)9-14/h7-12,18H,4-6,13-16H2,1-3H3,(H,26,32)(H,27,28,29);5-10,15H,3-4,11-14H2,1-2H3,(H,30,31)(H,24,25,26);5-6,8-9,15H,7,10-13H2,1-4H3,(H,23,25,26);6-9,14H,4-5,10-13H2,1-3H3,(H,21,23,24);5-8H,9-12H2,1-4H3,(H,22,24,25);6-9H,5,10-13H2,1-4H3,(H,20,22,23)/t24-,25+;22-,23+;15?,19-,20+,21?;19-,20+;17-,18+;18-,19+.
What are the key properties of [(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 2455.98 g/mol, XLogP of 15.02, 27 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclopropylmethanone;1-[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one;[(3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-2-methylcyclopropyl)methanone;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]benzoic acid;4-[[4-[(3aR,6aS)-5-(cyclopropanecarbonyl)-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidin-2-yl]amino]-N-ethylbenzamide;ethyl (3aS,6aR)-3a,6a-dimethyl-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 164966404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).