tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]phenyl]methyl]pyrimidine-5-carboxylate

C103H103F6N11O16 — CID 157134928

About tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]phenyl]methyl]pyrimidine-5-carboxylate

tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]phenyl]methyl]pyrimidine-5-carboxylate (PubChem CID 157134928) has the molecular formula C103H103F6N11O16 and a molecular weight of 1865.01 g/mol. Its IUPAC name is tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]phenyl]methyl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]phenyl]methyl]pyrimidine-5-carboxylate
• PubChem CID: 157134928
• Molecular Formula: C103H103F6N11O16
• Molecular Weight: 1865.01 g/mol
• Exact Mass: 1863.75
• IUPAC Name: tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]phenyl]methyl]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1c(C=O)nc(-c2c(F)cccc2F)nc1Cc1ccc(C2CCCN(C(=O)OC(C)(C)C)C2=O)cc1.COc1ccc(CC2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCCN(C(=O)OC(C)(C)C)C5=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN)c(OC)c1.O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(C4CCCNC4=O)cc3)c21
• InChI: InChI=1S/C39H39F2N3O6.C31H31F2N3O6.C24H20F2N4O2.C9H13NO2/c1-39(2,3)50-38(47)44-17-7-8-27(37(44)46)23-13-11-22(12-14-23)18-30-34-31(43-36(42-30)33-28(40)9-6-10-29(33)41)20-25(35(34)45)19-24-15-16-26(48-4)21-32(24)49-5;1-5-41-29(39)26-23(34-27(35-24(26)17-37)25-21(32)9-6-10-22(25)33)16-18-11-13-19(14-12-18)20-8-7-15-36(28(20)38)30(40)42-31(2,3)4;25-16-4-1-5-17(26)20(16)22-29-18(21-19(30-22)12-28-24(21)32)11-13-6-8-14(9-7-13)15-3-2-10-27-23(15)31;1-11-8-4-3-7(6-10)9(5-8)12-2/h6,9-16,21,25,27H,7-8,17-20H2,1-5H3;6,9-14,17,20H,5,7-8,15-16H2,1-4H3;1,4-9,15H,2-3,10-12H2,(H,27,31)(H,28,32);3-5H,6,10H2,1-2H3
• InChIKey: AJMYSCMVXHVXMP-UHFFFAOYSA-N
• XLogP: 17.32
• TPSA: 352.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1865.01
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]phenyl]methyl]pyrimidine-5-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]phenyl]methyl]pyrimidine-5-carboxylate (CID 157134928) is tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]phenyl]methyl]pyrimidine-5-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]phenyl]methyl]pyrimidine-5-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]phenyl]methyl]pyrimidine-5-carboxylate is CCOC(=O)c1c(C=O)nc(-c2c(F)cccc2F)nc1Cc1ccc(C2CCCN(C(=O)OC(C)(C)C)C2=O)cc1.COc1ccc(CC2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCCN(C(=O)OC(C)(C)C)C5=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN)c(OC)c1.O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(C4CCCNC4=O)cc3)c21.

What is the InChIKey of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]phenyl]methyl]pyrimidine-5-carboxylate?

The InChIKey is AJMYSCMVXHVXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F2N3O6.C31H31F2N3O6.C24H20F2N4O2.C9H13NO2/c1-39(2,3)50-38(47)44-17-7-8-27(37(44)46)23-13-11-22(12-14-23)18-30-34-31(43-36(42-30)33-28(40)9-6-10-29(33)41)20-25(35(34)45)19-24-15-16-26(48-4)21-32(24)49-5;1-5-41-29(39)26-23(34-27(35-24(26)17-37)25-21(32)9-6-10-22(25)33)16-18-11-13-19(14-12-18)20-8-7-15-36(28(20)38)30(40)42-31(2,3)4;25-16-4-1-5-17(26)20(16)22-29-18(21-19(30-22)12-28-24(21)32)11-13-6-8-14(9-7-13)15-3-2-10-27-23(15)31;1-11-8-4-3-7(6-10)9(5-8)12-2/h6,9-16,21,25,27H,7-8,17-20H2,1-5H3;6,9-14,17,20H,5,7-8,15-16H2,1-4H3;1,4-9,15H,2-3,10-12H2,(H,27,31)(H,28,32);3-5H,6,10H2,1-2H3.

What are the key properties of tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]phenyl]methyl]pyrimidine-5-carboxylate?

tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]phenyl]methyl]pyrimidine-5-carboxylate has a molecular weight of 1865.01 g/mol, XLogP of 17.32, 22 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-6,7-dihydrocyclopenta[d]pyrimidin-4-yl]methyl]phenyl]-2-oxopiperidine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;(2,4-dimethoxyphenyl)methanamine;ethyl 2-(2,6-difluorophenyl)-4-formyl-6-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]phenyl]methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 157134928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).