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

C87H114ClN19O11 — CID 165033719

About 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

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 (PubChem CID 165033719) has the molecular formula C87H114ClN19O11 and a molecular weight of 1637.44 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165033719
• Molecular Formula: C87H114ClN19O11
• Molecular Weight: 1637.44 g/mol
• Exact Mass: 1635.86
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)N1C[C@@]2(C)CN(c3ccnc(Cl)n3)C[C@@]2(C)C1.CC(C)(C)OC(=O)c1ccc(Nc2nccc(N3C[C@]4(C)CN(C(=O)OC(C)(C)C)C[C@]4(C)C3)n2)cc1.C[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1ccnc(Nc3ccc(C(=O)O)cc3)n1)C2.C[C@@]12CNC[C@]1(C)CN(c1ccnc(Nc3ccc(C(=O)O)cc3)n1)C2
• InChI: InChI=1S/C28H39N5O4.C23H27N5O3.C19H23N5O2.C17H25ClN4O2/c1-25(2,3)36-22(34)19-9-11-20(12-10-19)30-23-29-14-13-21(31-23)32-15-27(7)17-33(18-28(27,8)16-32)24(35)37-26(4,5)6;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;1-18-9-20-10-19(18,2)12-24(11-18)15-7-8-21-17(23-15)22-14-5-3-13(4-6-14)16(25)26;1-15(2,3)24-14(23)22-10-16(4)8-21(9-17(16,5)11-22)12-6-7-19-13(18)20-12/h9-14H,15-18H2,1-8H3,(H,29,30,31);5-10,15H,3-4,11-14H2,1-2H3,(H,30,31)(H,24,25,26);3-8,20H,9-12H2,1-2H3,(H,25,26)(H,21,22,23);6-7H,8-11H2,1-5H3/t27-,28+;22-,23+;18-,19+;16-,17+
• InChIKey: NBEMCRVZGFSTIX-FTEWHXSASA-N
• XLogP: 13.83
• TPSA: 344.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1637.44
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@@]2(C)CN(c3ccnc(Cl)n3)C[C@@]2(C)C1.CC(C)(C)OC(=O)c1ccc(Nc2nccc(N3C[C@]4(C)CN(C(=O)OC(C)(C)C)C[C@]4(C)C3)n2)cc1.C[C@@]12CN(C(=O)C3CC3)C[C@]1(C)CN(c1ccnc(Nc3ccc(C(=O)O)cc3)n1)C2.C[C@@]12CNC[C@]1(C)CN(c1ccnc(Nc3ccc(C(=O)O)cc3)n1)C2.

What is the InChIKey of 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?

The InChIKey is NBEMCRVZGFSTIX-FTEWHXSASA-N. The full InChI is InChI=1S/C28H39N5O4.C23H27N5O3.C19H23N5O2.C17H25ClN4O2/c1-25(2,3)36-22(34)19-9-11-20(12-10-19)30-23-29-14-13-21(31-23)32-15-27(7)17-33(18-28(27,8)16-32)24(35)37-26(4,5)6;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;1-18-9-20-10-19(18,2)12-24(11-18)15-7-8-21-17(23-15)22-14-5-3-13(4-6-14)16(25)26;1-15(2,3)24-14(23)22-10-16(4)8-21(9-17(16,5)11-22)12-6-7-19-13(18)20-12/h9-14H,15-18H2,1-8H3,(H,29,30,31);5-10,15H,3-4,11-14H2,1-2H3,(H,30,31)(H,24,25,26);3-8,20H,9-12H2,1-2H3,(H,25,26)(H,21,22,23);6-7H,8-11H2,1-5H3/t27-,28+;22-,23+;18-,19+;16-,17+.

What are the key properties of 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?

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 has a molecular weight of 1637.44 g/mol, XLogP of 13.83, 14 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 165033719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).