2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

C30H24F5N3O4 — CID 140736362

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 140736362) has the molecular formula C30H24F5N3O4 and a molecular weight of 585.53 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 140736362
• Molecular Formula: C30H24F5N3O4
• Molecular Weight: 585.53 g/mol
• Exact Mass: 585.17
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C(O)C(F)(F)F)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C30H24F5N3O4/c1-41-19-11-10-18(24(13-19)42-2)14-38-15-23-26(29(38)40)22(36-28(37-23)25-20(31)4-3-5-21(25)32)12-16-6-8-17(9-7-16)27(39)30(33,34)35/h3-11,13,27,39H,12,14-15H2,1-2H3
• InChIKey: QCXYLNQSLMXWJG-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 140736362) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C(O)C(F)(F)F)cc4)c3C2=O)c(OC)c1.

What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is QCXYLNQSLMXWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F5N3O4/c1-41-19-11-10-18(24(13-19)42-2)14-38-15-23-26(29(38)40)22(36-28(37-23)25-20(31)4-3-5-21(25)32)12-16-6-8-17(9-7-16)27(39)30(33,34)35/h3-11,13,27,39H,12,14-15H2,1-2H3.

What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one?

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 585.53 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 140736362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).