(3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane

C107H109BrClF6N15O13 — CID 158151633

About (3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane

(3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane (PubChem CID 158151633) has the molecular formula C107H109BrClF6N15O13 and a molecular weight of 2042.49 g/mol. Its IUPAC name is (3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane.

Molecular Properties

• Compound Name: (3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane
• PubChem CID: 158151633
• Molecular Formula: C107H109BrClF6N15O13
• Molecular Weight: 2042.49 g/mol
• Exact Mass: 2039.71
• IUPAC Name: (3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane
• SMILES: C.CC(=O)OBr.CC1(C)CC(c2ccc(N)cc2)C(=O)N1.CC1(C)C[C@@H](c2ccc(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)C(=O)N1.CC1(C)C[C@@H](c2ccc(N)cc2)C(=O)N1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc([C@@H]5CC(C)(C)NC5=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1
• InChI: InChI=1S/C34H32F2N4O4.C25H22F2N4O2.C21H16ClF2N3O3.2C12H16N2O.C2H3BrO2.CH4/c1-34(2)16-23(32(41)39-34)20-10-8-19(9-11-20)14-26-30-27(38-31(37-26)29-24(35)6-5-7-25(29)36)18-40(33(30)42)17-21-12-13-22(43-3)15-28(21)44-4;1-25(2)11-15(23(32)31-25)14-8-6-13(7-9-14)10-18-21-19(12-28-24(21)33)30-22(29-18)20-16(26)4-3-5-17(20)27;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;2*1-12(2)7-10(11(15)14-12)8-3-5-9(13)6-4-8;1-2(4)5-3;/h5-13,15,23H,14,16-18H2,1-4H3,(H,39,41);3-9,15H,10-12H2,1-2H3,(H,28,33)(H,31,32);3-8H,9-10H2,1-2H3;2*3-6,10H,7,13H2,1-2H3,(H,14,15);1H3;1H4/t23-;15-;;10-;;;/m00.0.../s1
• InChIKey: FVELJJCSBHWSSY-LRRACPDDSA-N
• XLogP: 18.25
• TPSA: 378.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2042.49
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane?

The IUPAC name of (3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane (CID 158151633) is (3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane.

What is the SMILES notation for (3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane?

The canonical SMILES for (3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane is C.CC(=O)OBr.CC1(C)CC(c2ccc(N)cc2)C(=O)N1.CC1(C)C[C@@H](c2ccc(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)C(=O)N1.CC1(C)C[C@@H](c2ccc(N)cc2)C(=O)N1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc([C@@H]5CC(C)(C)NC5=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.

What is the InChIKey of (3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane?

The InChIKey is FVELJJCSBHWSSY-LRRACPDDSA-N. The full InChI is InChI=1S/C34H32F2N4O4.C25H22F2N4O2.C21H16ClF2N3O3.2C12H16N2O.C2H3BrO2.CH4/c1-34(2)16-23(32(41)39-34)20-10-8-19(9-11-20)14-26-30-27(38-31(37-26)29-24(35)6-5-7-25(29)36)18-40(33(30)42)17-21-12-13-22(43-3)15-28(21)44-4;1-25(2)11-15(23(32)31-25)14-8-6-13(7-9-14)10-18-21-19(12-28-24(21)33)30-22(29-18)20-16(26)4-3-5-17(20)27;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;2*1-12(2)7-10(11(15)14-12)8-3-5-9(13)6-4-8;1-2(4)5-3;/h5-13,15,23H,14,16-18H2,1-4H3,(H,39,41);3-9,15H,10-12H2,1-2H3,(H,28,33)(H,31,32);3-8H,9-10H2,1-2H3;2*3-6,10H,7,13H2,1-2H3,(H,14,15);1H3;1H4/t23-;15-;;10-;;;/m00.0.../s1.

What are the key properties of (3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane?

(3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane has a molecular weight of 2042.49 g/mol, XLogP of 18.25, 19 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-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-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methane is sourced from PubChem (CID 158151633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).