2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol

C31H32F2N4O6 — CID 144913333

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol (PubChem CID 144913333) has the molecular formula C31H32F2N4O6 and a molecular weight of 594.62 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
• PubChem CID: 144913333
• Molecular Formula: C31H32F2N4O6
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.23
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
• SMILES: CO.COCCOc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1
• InChI: InChI=1S/C30H28F2N4O5.CH4O/c1-38-13-14-41-20-11-8-19(9-12-20)33-29-27-24(34-28(35-29)26-22(31)5-4-6-23(26)32)17-36(30(27)37)16-18-7-10-21(39-2)15-25(18)40-3;1-2/h4-12,15H,13-14,16-17H2,1-3H3,(H,33,34,35);2H,1H3
• InChIKey: BCBPVDSJUBWAAG-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 115.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol?

The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol (CID 144913333) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol.

What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol?

The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol is CO.COCCOc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1.

What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol?

The InChIKey is BCBPVDSJUBWAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O5.CH4O/c1-38-13-14-41-20-11-8-19(9-12-20)33-29-27-24(34-28(35-29)26-22(31)5-4-6-23(26)32)17-36(30(27)37)16-18-7-10-21(39-2)15-25(18)40-3;1-2/h4-12,15H,13-14,16-17H2,1-3H3,(H,33,34,35);2H,1H3.

What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol?

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol has a molecular weight of 594.62 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol is sourced from PubChem (CID 144913333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).