4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

C34H34F2N6O5 — CID 118347913

About 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 118347913) has the molecular formula C34H34F2N6O5 and a molecular weight of 644.68 g/mol. Its IUPAC name is 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 118347913
• Molecular Formula: C34H34F2N6O5
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.26
• IUPAC Name: 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C(=O)NCCN5CCOCC5)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C34H34F2N6O5/c1-45-24-11-8-22(28(18-24)46-2)19-42-20-27-30(34(42)44)32(40-31(39-27)29-25(35)4-3-5-26(29)36)38-23-9-6-21(7-10-23)33(43)37-12-13-41-14-16-47-17-15-41/h3-11,18H,12-17,19-20H2,1-2H3,(H,37,43)(H,38,39,40)
• InChIKey: YFKVLGQRLMRQNF-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.68
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
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-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 118347913) is 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C(=O)NCCN5CCOCC5)cc4)c3C2=O)c(OC)c1.

What is the InChIKey of 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is YFKVLGQRLMRQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N6O5/c1-45-24-11-8-22(28(18-24)46-2)19-42-20-27-30(34(42)44)32(40-31(39-27)29-25(35)4-3-5-26(29)36)38-23-9-6-21(7-10-23)33(43)37-12-13-41-14-16-47-17-15-41/h3-11,18H,12-17,19-20H2,1-2H3,(H,37,43)(H,38,39,40).

What are the key properties of 4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 644.68 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 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-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 118347913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).