[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone

C31H27F2N5O5 — CID 137019024

About [4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone

[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 137019024) has the molecular formula C31H27F2N5O5 and a molecular weight of 587.58 g/mol. Its IUPAC name is [4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
• PubChem CID: 137019024
• Molecular Formula: C31H27F2N5O5
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.20
• IUPAC Name: [4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
• SMILES: COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C(=O)N5CC(O)C5)cc4)c3c2O)c(OC)c1
• InChI: InChI=1S/C31H27F2N5O5/c1-42-21-11-8-18(25(12-21)43-2)13-37-16-24-27(31(37)41)29(36-28(35-24)26-22(32)4-3-5-23(26)33)34-19-9-6-17(7-10-19)30(40)38-14-20(39)15-38/h3-12,16,20,39,41H,13-15H2,1-2H3,(H,34,35,36)
• InChIKey: SXOMUKVTZMAFBH-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 121.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?

The IUPAC name of [4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone (CID 137019024) is [4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone.

What is the SMILES notation for [4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?

The canonical SMILES for [4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C(=O)N5CC(O)C5)cc4)c3c2O)c(OC)c1.

What is the InChIKey of [4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?

The InChIKey is SXOMUKVTZMAFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O5/c1-42-21-11-8-18(25(12-21)43-2)13-37-16-24-27(31(37)41)29(36-28(35-24)26-22(32)4-3-5-23(26)33)34-19-9-6-17(7-10-19)30(40)38-14-20(39)15-38/h3-12,16,20,39,41H,13-15H2,1-2H3,(H,34,35,36).

What are the key properties of [4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?

[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 587.58 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 137019024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).