4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol

C54H50ClF4N7O7 — CID 145146755

About 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol

4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol (PubChem CID 145146755) has the molecular formula C54H50ClF4N7O7 and a molecular weight of 1020.48 g/mol. Its IUPAC name is 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol.

Molecular Properties

• Compound Name: 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
• PubChem CID: 145146755
• Molecular Formula: C54H50ClF4N7O7
• Molecular Weight: 1020.48 g/mol
• Exact Mass: 1019.34
• IUPAC Name: 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
• SMILES: CCc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.CO.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc5c(c4)OCC5(C)C)c3C2=O)c(OC)c1
• InChI: InChI=1S/C31H28F2N4O4.C22H18ClF2N3O2.CH4O/c1-31(2)16-41-25-12-18(9-11-20(25)31)34-29-27-23(35-28(36-29)26-21(32)6-5-7-22(26)33)15-37(30(27)38)14-17-8-10-19(39-3)13-24(17)40-4;1-3-12-7-8-13(17(9-12)30-2)10-28-11-16-19(22(28)29)20(23)27-21(26-16)18-14(24)5-4-6-15(18)25;1-2/h5-13H,14-16H2,1-4H3,(H,34,35,36);4-9H,3,10-11H2,1-2H3;2H,1H3
• InChIKey: DWSKXLQTLPHBPP-UHFFFAOYSA-N
• XLogP: 10.42
• TPSA: 161.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.48
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol?

The IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol (CID 145146755) is 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol.

What is the SMILES notation for 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol?

The canonical SMILES for 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol is CCc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.CO.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc5c(c4)OCC5(C)C)c3C2=O)c(OC)c1.

What is the InChIKey of 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol?

The InChIKey is DWSKXLQTLPHBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O4.C22H18ClF2N3O2.CH4O/c1-31(2)16-41-25-12-18(9-11-20(25)31)34-29-27-23(35-28(36-29)26-21(32)6-5-7-22(26)33)15-37(30(27)38)14-17-8-10-19(39-3)13-24(17)40-4;1-3-12-7-8-13(17(9-12)30-2)10-28-11-16-19(22(28)29)20(23)27-21(26-16)18-14(24)5-4-6-15(18)25;1-2/h5-13H,14-16H2,1-4H3,(H,34,35,36);4-9H,3,10-11H2,1-2H3;2H,1H3.

What are the key properties of 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol?

4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol has a molecular weight of 1020.48 g/mol, XLogP of 10.42, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol is sourced from PubChem (CID 145146755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).