(3S)-3-(4-aminophenyl)-1,3-dimethylpyrrolidin-2-one;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)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;(3S)-1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;methanol

C117H118ClF6N17O17 — CID 159187809

About (3S)-3-(4-aminophenyl)-1,3-dimethylpyrrolidin-2-one;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)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;(3S)-1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;methanol

(3S)-3-(4-aminophenyl)-1,3-dimethylpyrrolidin-2-one;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)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;(3S)-1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;methanol (PubChem CID 159187809) has the molecular formula C117H118ClF6N17O17 and a molecular weight of 2183.77 g/mol. Its IUPAC name is (3S)-3-(4-aminophenyl)-1,3-dimethylpyrrolidin-2-one;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)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;(3S)-1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;methanol.

Molecular Properties

• Compound Name: (3S)-3-(4-aminophenyl)-1,3-dimethylpyrrolidin-2-one;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)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;(3S)-1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;methanol
• PubChem CID: 159187809
• Molecular Formula: C117H118ClF6N17O17
• Molecular Weight: 2183.77 g/mol
• Exact Mass: 2181.85
• IUPAC Name: (3S)-3-(4-aminophenyl)-1,3-dimethylpyrrolidin-2-one;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)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;(3S)-1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;methanol
• SMILES: CN1CCC(C)(c2ccc([N+](=O)[O-])cc2)C1=O.CN1CC[C@@](C)(c2ccc(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)C1=O.CN1CC[C@@](C)(c2ccc(N)cc2)C1=O.CN1CC[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O.CO.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc([C@]5(C)CCN(C)C5=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1
• InChI: InChI=1S/C34H32F2N4O4.C25H22F2N4O2.C21H16ClF2N3O3.2C12H14N2O3.C12H16N2O.CH4O/c1-34(14-15-39(2)33(34)42)22-11-8-20(9-12-22)16-26-30-27(38-31(37-26)29-24(35)6-5-7-25(29)36)19-40(32(30)41)18-21-10-13-23(43-3)17-28(21)44-4;1-25(10-11-31(2)24(25)33)15-8-6-14(7-9-15)12-18-21-19(13-28-23(21)32)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(7-8-13(2)11(12)15)9-3-5-10(6-4-9)14(16)17;1-12(7-8-14(2)11(12)15)9-3-5-10(13)6-4-9;1-2/h5-13,17H,14-16,18-19H2,1-4H3;3-9H,10-13H2,1-2H3,(H,28,32);3-8H,9-10H2,1-2H3;2*3-6H,7-8H2,1-2H3;3-6H,7-8,13H2,1-2H3;2H,1H3/t34-;25-;;12-;;12-;/m00.0.0./s1
• InChIKey: KNSCCDAZNDSIQS-CWMOKFFQSA-N
• XLogP: 17.36
• TPSA: 418.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2183.77
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-aminophenyl)-1,3-dimethylpyrrolidin-2-one;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)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;(3S)-1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;methanol?

The IUPAC name of (3S)-3-(4-aminophenyl)-1,3-dimethylpyrrolidin-2-one;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)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;(3S)-1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;methanol (CID 159187809) is (3S)-3-(4-aminophenyl)-1,3-dimethylpyrrolidin-2-one;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)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;(3S)-1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;methanol.

What is the SMILES notation for (3S)-3-(4-aminophenyl)-1,3-dimethylpyrrolidin-2-one;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)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;(3S)-1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;methanol?

The canonical SMILES for (3S)-3-(4-aminophenyl)-1,3-dimethylpyrrolidin-2-one;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)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;(3S)-1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;methanol is CN1CCC(C)(c2ccc([N+](=O)[O-])cc2)C1=O.CN1CC[C@@](C)(c2ccc(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)C1=O.CN1CC[C@@](C)(c2ccc(N)cc2)C1=O.CN1CC[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O.CO.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc([C@]5(C)CCN(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 (3S)-3-(4-aminophenyl)-1,3-dimethylpyrrolidin-2-one;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)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;(3S)-1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;methanol?

The InChIKey is KNSCCDAZNDSIQS-CWMOKFFQSA-N. The full InChI is InChI=1S/C34H32F2N4O4.C25H22F2N4O2.C21H16ClF2N3O3.2C12H14N2O3.C12H16N2O.CH4O/c1-34(14-15-39(2)33(34)42)22-11-8-20(9-12-22)16-26-30-27(38-31(37-26)29-24(35)6-5-7-25(29)36)19-40(32(30)41)18-21-10-13-23(43-3)17-28(21)44-4;1-25(10-11-31(2)24(25)33)15-8-6-14(7-9-15)12-18-21-19(13-28-23(21)32)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(7-8-13(2)11(12)15)9-3-5-10(6-4-9)14(16)17;1-12(7-8-14(2)11(12)15)9-3-5-10(13)6-4-9;1-2/h5-13,17H,14-16,18-19H2,1-4H3;3-9H,10-13H2,1-2H3,(H,28,32);3-8H,9-10H2,1-2H3;2*3-6H,7-8H2,1-2H3;3-6H,7-8,13H2,1-2H3;2H,1H3/t34-;25-;;12-;;12-;/m00.0.0./s1.

What are the key properties of (3S)-3-(4-aminophenyl)-1,3-dimethylpyrrolidin-2-one;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)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;(3S)-1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;methanol?

(3S)-3-(4-aminophenyl)-1,3-dimethylpyrrolidin-2-one;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)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;(3S)-1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;methanol has a molecular weight of 2183.77 g/mol, XLogP of 17.36, 22 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-aminophenyl)-1,3-dimethylpyrrolidin-2-one;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)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;(3S)-1,3-dimethyl-3-(4-nitrophenyl)pyrrolidin-2-one;methanol is sourced from PubChem (CID 159187809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).