(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

C132H169ClF5N41O7 — CID 165050331

IUPAC(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
SMILESC#CCCN1C[C@@]2(C)CN(c3ccnc(Nc4cnn(C)c4)n3)C[C@@]2(C)C1.C#CCNC(=O)N1C[C@@]2(C)CN(c3ccnc(Nc4cnn(C)c4)n3)C[C@@]2(C)C1.CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@]4(C)CN(C(=O)C5CC5(C)F)C[C@]4(C)C3)n2)cc1.CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@]4(C)CN(C(=O)C5CC5(C)F)C[C@]4(C)C3)n2)cc1.Cn1cc(Nc2ncc(Cl)c(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cn1.Cn1cc(Nc2ncc(F)c(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/2C26H32F2N6O2.C20H26ClN7O.C20H26FN7O.C20H26N8O.C20H27N7/c2*1-5-29-21(35)16-6-8-17(9-7-16)31-23-30-11-19(27)20(32-23)33-12-24(2)14-34(15-25(24,3)13-33)22(36)18-10-26(18,4)28;2*1-19-9-27(10-20(19,2)12-28(11-19)17(29)13-4-5-13)16-15(21)7-22-18(25-16)24-14-6-23-26(3)8-14;1-5-7-22-18(29)28-13-19(2)11-27(12-20(19,3)14-28)16-6-8-21-17(25-16)24-15-9-23-26(4)10-15;1-5-6-9-26-12-19(2)14-27(15-20(19,3)13-26)17-7-8-21-18(24-17)23-16-10-22-25(4)11-16/h2*6-9,11,18H,5,10,12-15H2,1-4H3,(H,29,35)(H,30,31,32);2*6-8,13H,4-5,9-12H2,1-3H3,(H,22,24,25);1,6,8-10H,7,11-14H2,2-4H3,(H,22,29)(H,21,24,25);1,7-8,10-11H,6,9,12-15H2,2-4H3,(H,21,23,24)/t2*18?,24-,25+,26?;4*19-,20+
InChIKeyPOGLPODTKIJPCO-LPVKXJFPSA-N
MW2572.53 g/mol
LogP15.50
Rot. Bonds29

About (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

(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 (PubChem CID 165050331) has the molecular formula C132H169ClF5N41O7 and a molecular weight of 2572.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165050331
Molecular FormulaC132H169ClF5N41O7
Molecular Weight2572.53 g/mol
Exact Mass2570.37
IUPAC Name(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
SMILESC#CCCN1C[C@@]2(C)CN(c3ccnc(Nc4cnn(C)c4)n3)C[C@@]2(C)C1.C#CCNC(=O)N1C[C@@]2(C)CN(c3ccnc(Nc4cnn(C)c4)n3)C[C@@]2(C)C1.CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@]4(C)CN(C(=O)C5CC5(C)F)C[C@]4(C)C3)n2)cc1.CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@]4(C)CN(C(=O)C5CC5(C)F)C[C@]4(C)C3)n2)cc1.Cn1cc(Nc2ncc(Cl)c(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cn1.Cn1cc(Nc2ncc(F)c(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cn1
InChIInChI=1S/2C26H32F2N6O2.C20H26ClN7O.C20H26FN7O.C20H26N8O.C20H27N7/c2*1-5-29-21(35)16-6-8-17(9-7-16)31-23-30-11-19(27)20(32-23)33-12-24(2)14-34(15-25(24,3)13-33)22(36)18-10-26(18,4)28;2*1-19-9-27(10-20(19,2)12-28(11-19)17(29)13-4-5-13)16-15(21)7-22-18(25-16)24-14-6-23-26(3)8-14;1-5-7-22-18(29)28-13-19(2)11-27(12-20(19,3)14-28)16-6-8-21-17(25-16)24-15-9-23-26(4)10-15;1-5-6-9-26-12-19(2)14-27(15-20(19,3)13-26)17-7-8-21-18(24-17)23-16-10-22-25(4)11-16/h2*6-9,11,18H,5,10,12-15H2,1-4H3,(H,29,35)(H,30,31,32);2*6-8,13H,4-5,9-12H2,1-3H3,(H,22,24,25);1,6,8-10H,7,11-14H2,2-4H3,(H,22,29)(H,21,24,25);1,7-8,10-11H,6,9,12-15H2,2-4H3,(H,21,23,24)/t2*18?,24-,25+,26?;4*19-,20+
InChIKeyPOGLPODTKIJPCO-LPVKXJFPSA-N
XLogP15.50
TPSA492.60 Ų
H-Bond Donors9
H-Bond Acceptors40
Rotatable Bonds29
Heavy Atoms186
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002572.53
LogP ≤ 515.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CCCN1C[C@@]2(C)CN(c3ccnc(Nc4cnn(C)c4)n3)C[C@@]2(C)C1.C#CCNC(=O)N1C[C@@]2(C)CN(c3ccnc(Nc4cnn(C)c4)n3)C[C@@]2(C)C1.CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@]4(C)CN(C(=O)C5CC5(C)F)C[C@]4(C)C3)n2)cc1.CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@]4(C)CN(C(=O)C5CC5(C)F)C[C@]4(C)C3)n2)cc1.Cn1cc(Nc2ncc(Cl)c(N3C[C@]4(C)CN(C(=O)C5CC5)C[C@]4(C)C3)n2)cn1.Cn1cc(Nc2ncc(F)c(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]-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?
The InChIKey is POGLPODTKIJPCO-LPVKXJFPSA-N. The full InChI is InChI=1S/2C26H32F2N6O2.C20H26ClN7O.C20H26FN7O.C20H26N8O.C20H27N7/c2*1-5-29-21(35)16-6-8-17(9-7-16)31-23-30-11-19(27)20(32-23)33-12-24(2)14-34(15-25(24,3)13-33)22(36)18-10-26(18,4)28;2*1-19-9-27(10-20(19,2)12-28(11-19)17(29)13-4-5-13)16-15(21)7-22-18(25-16)24-14-6-23-26(3)8-14;1-5-7-22-18(29)28-13-19(2)11-27(12-20(19,3)14-28)16-6-8-21-17(25-16)24-15-9-23-26(4)10-15;1-5-6-9-26-12-19(2)14-27(15-20(19,3)13-26)17-7-8-21-18(24-17)23-16-10-22-25(4)11-16/h2*6-9,11,18H,5,10,12-15H2,1-4H3,(H,29,35)(H,30,31,32);2*6-8,13H,4-5,9-12H2,1-3H3,(H,22,24,25);1,6,8-10H,7,11-14H2,2-4H3,(H,22,29)(H,21,24,25);1,7-8,10-11H,6,9,12-15H2,2-4H3,(H,21,23,24)/t2*18?,24-,25+,26?;4*19-,20+.
What are the key properties of (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?
(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 has a molecular weight of 2572.53 g/mol, XLogP of 15.50, 29 rotatable bonds, 9 hydrogen bond donors, and 40 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]-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 is sourced from PubChem (CID 165050331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).