2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide

C27H32F2N6O4S — CID 46945248

About 2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide

2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 46945248) has the molecular formula C27H32F2N6O4S and a molecular weight of 574.65 g/mol. Its IUPAC name is 2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 46945248
• Molecular Formula: C27H32F2N6O4S
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.22
• IUPAC Name: 2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide
• SMILES: CN(C)Cc1cn(CC(=O)Nc2nc(-c3cc(F)c(OCC(C)(C)C)c(F)c3)cs2)c2c(=O)n(C)c(=O)n(C)c12
• InChI: InChI=1S/C27H32F2N6O4S/c1-27(2,3)14-39-23-17(28)8-15(9-18(23)29)19-13-40-25(30-19)31-20(36)12-35-11-16(10-32(4)5)21-22(35)24(37)34(7)26(38)33(21)6/h8-9,11,13H,10,12,14H2,1-7H3,(H,30,31,36)
• InChIKey: WDRIXRYGPIPMMJ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 103.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide (CID 46945248) is 2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide is CN(C)Cc1cn(CC(=O)Nc2nc(-c3cc(F)c(OCC(C)(C)C)c(F)c3)cs2)c2c(=O)n(C)c(=O)n(C)c12.

What is the InChIKey of 2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is WDRIXRYGPIPMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O4S/c1-27(2,3)14-39-23-17(28)8-15(9-18(23)29)19-13-40-25(30-19)31-20(36)12-35-11-16(10-32(4)5)21-22(35)24(37)34(7)26(38)33(21)6/h8-9,11,13H,10,12,14H2,1-7H3,(H,30,31,36).

What are the key properties of 2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide?

2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 574.65 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 46945248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).