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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline

C77H56ClF15N10O13S3 — CID 160533492

About 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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline

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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline (PubChem CID 160533492) has the molecular formula C77H56ClF15N10O13S3 and a molecular weight of 1745.98 g/mol. Its IUPAC name is 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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

• Compound Name: 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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline
• PubChem CID: 160533492
• Molecular Formula: C77H56ClF15N10O13S3
• Molecular Weight: 1745.98 g/mol
• Exact Mass: 1744.26
• IUPAC Name: 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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(S(=O)(=O)C(F)(F)F)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)c21
• InChI: InChI=1S/C29H22F5N3O5S.C21H16ClF2N3O3.C20H12F5N3O3S.C7H6F3NO2S/c1-41-18-9-8-17(24(13-18)42-2)14-37-15-23-26(28(37)38)22(35-27(36-23)25-20(30)4-3-5-21(25)31)12-16-6-10-19(11-7-16)43(39,40)29(32,33)34;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;21-12-2-1-3-13(22)16(12)18-27-14(17-15(28-18)9-26-19(17)29)8-10-4-6-11(7-5-10)32(30,31)20(23,24)25;8-7(9,10)14(12,13)6-3-1-5(11)2-4-6/h3-11,13H,12,14-15H2,1-2H3;3-8H,9-10H2,1-2H3;1-7H,8-9H2,(H,26,29);1-4H,11H2
• InChIKey: QVVWTDCDNBLMQO-UHFFFAOYSA-N
• XLogP: 14.84
• TPSA: 312.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.98
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline?

The IUPAC name of 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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline (CID 160533492) is 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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline.

What is the SMILES notation for 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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline?

The canonical SMILES for 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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(S(=O)(=O)C(F)(F)F)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)c21.

What is the InChIKey of 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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline?

The InChIKey is QVVWTDCDNBLMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5N3O5S.C21H16ClF2N3O3.C20H12F5N3O3S.C7H6F3NO2S/c1-41-18-9-8-17(24(13-18)42-2)14-37-15-23-26(28(37)38)22(35-27(36-23)25-20(30)4-3-5-21(25)31)12-16-6-10-19(11-7-16)43(39,40)29(32,33)34;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;21-12-2-1-3-13(22)16(12)18-27-14(17-15(28-18)9-26-19(17)29)8-10-4-6-11(7-5-10)32(30,31)20(23,24)25;8-7(9,10)14(12,13)6-3-1-5(11)2-4-6/h3-11,13H,12,14-15H2,1-2H3;3-8H,9-10H2,1-2H3;1-7H,8-9H2,(H,26,29);1-4H,11H2.

What are the key properties of 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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline?

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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline has a molecular weight of 1745.98 g/mol, XLogP of 14.84, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(trifluoromethylsulfonyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 160533492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).