ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate

C31H28ClFN4O5 — CID 121336059

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

ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate (PubChem CID 121336059) has the molecular formula C31H28ClFN4O5 and a molecular weight of 591.04 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate
• PubChem CID: 121336059
• Molecular Formula: C31H28ClFN4O5
• Molecular Weight: 591.04 g/mol
• Exact Mass: 590.17
• IUPAC Name: ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3Cl)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1
• InChI: InChI=1S/C31H28ClFN4O5/c1-4-42-26(38)14-18-8-11-20(12-9-18)34-30-28-24(35-29(36-30)27-22(32)6-5-7-23(27)33)17-37(31(28)39)16-19-10-13-21(40-2)15-25(19)41-3/h5-13,15H,4,14,16-17H2,1-3H3,(H,34,35,36)
• InChIKey: RVOOCABBDAUXCI-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.04
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate (CID 121336059) is ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate.

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

The canonical SMILES for ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(Nc2nc(-c3c(F)cccc3Cl)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cc1.

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

The InChIKey is RVOOCABBDAUXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN4O5/c1-4-42-26(38)14-18-8-11-20(12-9-18)34-30-28-24(35-29(36-30)27-22(32)6-5-7-23(27)33)17-37(31(28)39)16-19-10-13-21(40-2)15-25(19)41-3/h5-13,15H,4,14,16-17H2,1-3H3,(H,34,35,36).

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

ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate has a molecular weight of 591.04 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetate is sourced from PubChem (CID 121336059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).