3-O-tert-butyl 1-O-methyl 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]propanedioate

C34H33F2N5O7 — CID 118348205

About 3-O-tert-butyl 1-O-methyl 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]propanedioate

3-O-tert-butyl 1-O-methyl 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]propanedioate (PubChem CID 118348205) has the molecular formula C34H33F2N5O7 and a molecular weight of 661.66 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]propanedioate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 1-O-methyl 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]propanedioate
• PubChem CID: 118348205
• Molecular Formula: C34H33F2N5O7
• Molecular Weight: 661.66 g/mol
• Exact Mass: 661.23
• IUPAC Name: 3-O-tert-butyl 1-O-methyl 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]propanedioate
• SMILES: COC(=O)C(C(=O)OC(C)(C)C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cn1
• InChI: InChI=1S/C34H33F2N5O7/c1-34(2,3)48-33(44)28(32(43)47-6)23-13-11-19(15-37-23)38-30-27-24(39-29(40-30)26-21(35)8-7-9-22(26)36)17-41(31(27)42)16-18-10-12-20(45-4)14-25(18)46-5/h7-15,28H,16-17H2,1-6H3,(H,38,39,40)
• InChIKey: UPWZGNHTQGYFHP-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 142.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.66
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]propanedioate?

The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]propanedioate (CID 118348205) is 3-O-tert-butyl 1-O-methyl 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]propanedioate.

What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]propanedioate?

The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]propanedioate is COC(=O)C(C(=O)OC(C)(C)C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3)cn1.

What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]propanedioate?

The InChIKey is UPWZGNHTQGYFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N5O7/c1-34(2,3)48-33(44)28(32(43)47-6)23-13-11-19(15-37-23)38-30-27-24(39-29(40-30)26-21(35)8-7-9-22(26)36)17-41(31(27)42)16-18-10-12-20(45-4)14-25(18)46-5/h7-15,28H,16-17H2,1-6H3,(H,38,39,40).

What are the key properties of 3-O-tert-butyl 1-O-methyl 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]propanedioate?

3-O-tert-butyl 1-O-methyl 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]propanedioate has a molecular weight of 661.66 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 1-O-methyl 2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-2-pyridinyl]propanedioate is sourced from PubChem (CID 118348205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).