2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one

C33H33F2N5O5 — CID 118348223

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 118348223) has the molecular formula C33H33F2N5O5 and a molecular weight of 617.65 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 118348223
• Molecular Formula: C33H33F2N5O5
• Molecular Weight: 617.65 g/mol
• Exact Mass: 617.24
• IUPAC Name: 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(OCCN5CCOCC5)cn4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C33H33F2N5O5/c1-42-22-7-6-21(29(16-22)43-2)19-40-20-28-32(33(40)41)27(17-26(37-28)31-24(34)4-3-5-25(31)35)38-30-9-8-23(18-36-30)45-15-12-39-10-13-44-14-11-39/h3-9,16-18H,10-15,19-20H2,1-2H3,(H,36,37,38)
• InChIKey: UONJKAKRMRNXNY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 118348223) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(OCCN5CCOCC5)cn4)c3C2=O)c(OC)c1.

What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is UONJKAKRMRNXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O5/c1-42-22-7-6-21(29(16-22)43-2)19-40-20-28-32(33(40)41)27(17-26(37-28)31-24(34)4-3-5-25(31)35)38-30-9-8-23(18-36-30)45-15-12-39-10-13-44-14-11-39/h3-9,16-18H,10-15,19-20H2,1-2H3,(H,36,37,38).

What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one?

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 617.65 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 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-[[5-(2-morpholin-4-ylethoxy)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118348223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).