2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide

C33H33F2N5O4 — CID 118348304

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

2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide (PubChem CID 118348304) has the molecular formula C33H33F2N5O4 and a molecular weight of 601.65 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide
• PubChem CID: 118348304
• Molecular Formula: C33H33F2N5O4
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.25
• IUPAC Name: 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide
• SMILES: CCNC(=O)C(C)(C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1
• InChI: InChI=1S/C33H33F2N5O4/c1-6-36-32(42)33(2,3)20-11-13-21(14-12-20)37-30-28-25(38-29(39-30)27-23(34)8-7-9-24(27)35)18-40(31(28)41)17-19-10-15-22(43-4)16-26(19)44-5/h7-16H,6,17-18H2,1-5H3,(H,36,42)(H,37,38,39)
• InChIKey: OOUYKYOMMPGQKW-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide?

The IUPAC name of 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide (CID 118348304) is 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide.

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

The canonical SMILES for 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide is CCNC(=O)C(C)(C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1.

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

The InChIKey is OOUYKYOMMPGQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O4/c1-6-36-32(42)33(2,3)20-11-13-21(14-12-20)37-30-28-25(38-29(39-30)27-23(34)8-7-9-24(27)35)18-40(31(28)41)17-19-10-15-22(43-4)16-26(19)44-5/h7-16H,6,17-18H2,1-5H3,(H,36,42)(H,37,38,39).

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

2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide has a molecular weight of 601.65 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-methylpropanamide is sourced from PubChem (CID 118348304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).