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-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-methylpyrazol-4-amine

C68H59ClF6N16O7 — CID 158253442

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-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-methylpyrazol-4-amine

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-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-methylpyrazol-4-amine (PubChem CID 158253442) has the molecular formula C68H59ClF6N16O7 and a molecular weight of 1361.77 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-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-methylpyrazol-4-amine.

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-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-methylpyrazol-4-amine
• PubChem CID: 158253442
• Molecular Formula: C68H59ClF6N16O7
• Molecular Weight: 1361.77 g/mol
• Exact Mass: 1360.43
• 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-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-methylpyrazol-4-amine
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4cnn(C)c4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.Cn1cc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1.Cn1cc(N)cn1
• InChI: InChI=1S/C26H23F2N5O3.C21H16ClF2N3O3.C17H13F2N5O.C4H7N3/c1-32-12-15(11-29-32)9-20-24-21(31-25(30-20)23-18(27)5-4-6-19(23)28)14-33(26(24)34)13-16-7-8-17(35-2)10-22(16)36-3;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;1-24-8-9(6-21-24)5-12-15-13(7-20-17(15)25)23-16(22-12)14-10(18)3-2-4-11(14)19;1-7-3-4(5)2-6-7/h4-8,10-12H,9,13-14H2,1-3H3;3-8H,9-10H2,1-2H3;2-4,6,8H,5,7H2,1H3,(H,20,25);2-3H,5H2,1H3
• InChIKey: GGZKEFBDLIGYLN-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 263.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.77
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-methylpyrazol-4-amine?

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-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-methylpyrazol-4-amine (CID 158253442) 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-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-methylpyrazol-4-amine.

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-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-methylpyrazol-4-amine?

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-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-methylpyrazol-4-amine is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4cnn(C)c4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.Cn1cc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1.Cn1cc(N)cn1.

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-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-methylpyrazol-4-amine?

The InChIKey is GGZKEFBDLIGYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O3.C21H16ClF2N3O3.C17H13F2N5O.C4H7N3/c1-32-12-15(11-29-32)9-20-24-21(31-25(30-20)23-18(27)5-4-6-19(23)28)14-33(26(24)34)13-16-7-8-17(35-2)10-22(16)36-3;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;1-24-8-9(6-21-24)5-12-15-13(7-20-17(15)25)23-16(22-12)14-10(18)3-2-4-11(14)19;1-7-3-4(5)2-6-7/h4-8,10-12H,9,13-14H2,1-3H3;3-8H,9-10H2,1-2H3;2-4,6,8H,5,7H2,1H3,(H,20,25);2-3H,5H2,1H3.

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-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-methylpyrazol-4-amine?

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-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-methylpyrazol-4-amine has a molecular weight of 1361.77 g/mol, XLogP of 10.16, 15 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-[(1-methylpyrazol-4-yl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[(1-methylpyrazol-4-yl)methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;1-methylpyrazol-4-amine is sourced from PubChem (CID 158253442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).