3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C100H101BrClF6N13O12 — CID 158076011

About 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 158076011) has the molecular formula C100H101BrClF6N13O12 and a molecular weight of 1906.33 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 158076011
• Molecular Formula: C100H101BrClF6N13O12
• Molecular Weight: 1906.33 g/mol
• Exact Mass: 1903.65
• IUPAC Name: 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CC(=O)OBr.CN1C(=O)C(C)(c2ccc(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CC1(C)C.CN1C(=O)C(C)(c2ccc(N)cc2)CC1(C)C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5(C)CC(C)(C)N(C)C5=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1
• InChI: InChI=1S/C36H36F2N4O4.C27H26F2N4O2.C21H16ClF2N3O3.C14H20N2O.C2H3BrO2/c1-35(2)20-36(3,34(44)41(35)4)23-13-10-21(11-14-23)16-27-31-28(40-32(39-27)30-25(37)8-7-9-26(30)38)19-42(33(31)43)18-22-12-15-24(45-5)17-29(22)46-6;1-26(2)14-27(3,25(35)33(26)4)16-10-8-15(9-11-16)12-19-22-20(13-30-24(22)34)32-23(31-19)21-17(28)6-5-7-18(21)29;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-13(2)9-14(3,12(17)16(13)4)10-5-7-11(15)8-6-10;1-2(4)5-3/h7-15,17H,16,18-20H2,1-6H3;5-11H,12-14H2,1-4H3,(H,30,34);3-8H,9-10H2,1-2H3;5-8H,9,15H2,1-4H3;1H3
• InChIKey: FMJNFWIOXRIALN-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 297.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1906.33
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 158076011) is 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CC(=O)OBr.CN1C(=O)C(C)(c2ccc(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CC1(C)C.CN1C(=O)C(C)(c2ccc(N)cc2)CC1(C)C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5(C)CC(C)(C)N(C)C5=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.

What is the InChIKey of 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is FMJNFWIOXRIALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O4.C27H26F2N4O2.C21H16ClF2N3O3.C14H20N2O.C2H3BrO2/c1-35(2)20-36(3,34(44)41(35)4)23-13-10-21(11-14-23)16-27-31-28(40-32(39-27)30-25(37)8-7-9-26(30)38)19-42(33(31)43)18-22-12-15-24(45-5)17-29(22)46-6;1-26(2)14-27(3,25(35)33(26)4)16-10-8-15(9-11-16)12-19-22-20(13-30-24(22)34)32-23(31-19)21-17(28)6-5-7-18(21)29;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-13(2)9-14(3,12(17)16(13)4)10-5-7-11(15)8-6-10;1-2(4)5-3/h7-15,17H,16,18-20H2,1-6H3;5-11H,12-14H2,1-4H3,(H,30,34);3-8H,9-10H2,1-2H3;5-8H,9,15H2,1-4H3;1H3.

What are the key properties of 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?

3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 1906.33 g/mol, XLogP of 17.51, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;bromo acetate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 158076011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).