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

C35H35F2N5O4 — CID 137022467

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

2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 137022467) has the molecular formula C35H35F2N5O4 and a molecular weight of 627.69 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 137022467
• Molecular Formula: C35H35F2N5O4
• Molecular Weight: 627.69 g/mol
• Exact Mass: 627.27
• IUPAC Name: 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
• SMILES: COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C(C)(C)C(=O)N5CCCC5)cc4)c3c2O)c(OC)c1
• InChI: InChI=1S/C35H35F2N5O4/c1-35(2,34(44)41-16-5-6-17-41)22-11-13-23(14-12-22)38-32-30-27(39-31(40-32)29-25(36)8-7-9-26(29)37)20-42(33(30)43)19-21-10-15-24(45-3)18-28(21)46-4/h7-15,18,20,43H,5-6,16-17,19H2,1-4H3,(H,38,39,40)
• InChIKey: IDXNGKVUKHVHFK-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.69
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one (CID 137022467) is 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one.

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

The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C(C)(C)C(=O)N5CCCC5)cc4)c3c2O)c(OC)c1.

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

The InChIKey is IDXNGKVUKHVHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N5O4/c1-35(2,34(44)41-16-5-6-17-41)22-11-13-23(14-12-22)38-32-30-27(39-31(40-32)29-25(36)8-7-9-26(29)37)20-42(33(30)43)19-21-10-15-24(45-3)18-28(21)46-4/h7-15,18,20,43H,5-6,16-17,19H2,1-4H3,(H,38,39,40).

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

2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 627.69 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 137022467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).