tert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate

C35H31F2N5O7S — CID 118347992

IUPACtert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5SC(=O)N(C(=O)OC(C)(C)C)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C35H31F2N5O7S/c1-35(2,3)49-33(45)42-32(44)28(50-34(42)46)18-9-12-20(13-10-18)38-30-27-24(39-29(40-30)26-22(36)7-6-8-23(26)37)17-41(31(27)43)16-19-11-14-21(47-4)15-25(19)48-5/h6-15,28H,16-17H2,1-5H3,(H,38,39,40)
InChIKeyYDCSSWVGAMXQDG-UHFFFAOYSA-N
MW703.72 g/mol
LogP7.01
Rot. Bonds8

About tert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate

tert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate (PubChem CID 118347992) has the molecular formula C35H31F2N5O7S and a molecular weight of 703.72 g/mol. Its IUPAC name is tert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
PubChem CID118347992
Molecular FormulaC35H31F2N5O7S
Molecular Weight703.72 g/mol
Exact Mass703.19
IUPAC Nametert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5SC(=O)N(C(=O)OC(C)(C)C)C5=O)cc4)c3C2=O)c(OC)c1
InChIInChI=1S/C35H31F2N5O7S/c1-35(2,3)49-33(45)42-32(44)28(50-34(42)46)18-9-12-20(13-10-18)38-30-27-24(39-29(40-30)26-22(36)7-6-8-23(26)37)17-41(31(27)43)16-19-11-14-21(47-4)15-25(19)48-5/h6-15,28H,16-17H2,1-5H3,(H,38,39,40)
InChIKeyYDCSSWVGAMXQDG-UHFFFAOYSA-N
XLogP7.01
TPSA140.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500703.72
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate (CID 118347992) is tert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Nc4ccc(C5SC(=O)N(C(=O)OC(C)(C)C)C5=O)cc4)c3C2=O)c(OC)c1.
What is the InChIKey of tert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate?
The InChIKey is YDCSSWVGAMXQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N5O7S/c1-35(2,3)49-33(45)42-32(44)28(50-34(42)46)18-9-12-20(13-10-18)38-30-27-24(39-29(40-30)26-22(36)7-6-8-23(26)37)17-41(31(27)43)16-19-11-14-21(47-4)15-25(19)48-5/h6-15,28H,16-17H2,1-5H3,(H,38,39,40).
What are the key properties of tert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate?
tert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate has a molecular weight of 703.72 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-2,4-dioxo-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 118347992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).