2-(7-bromo-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

C24H24BrF2N5O4S — CID 46945246

About 2-(7-bromo-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-bromo-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 46945246) has the molecular formula C24H24BrF2N5O4S and a molecular weight of 596.45 g/mol. Its IUPAC name is 2-(7-bromo-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-bromo-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: 46945246
• Molecular Formula: C24H24BrF2N5O4S
• Molecular Weight: 596.45 g/mol
• Exact Mass: 595.07
• IUPAC Name: 2-(7-bromo-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: Cn1c(=O)c2c(c(Br)cn2CC(=O)Nc2nc(-c3cc(F)c(OCC(C)(C)C)c(F)c3)cs2)n(C)c1=O
• InChI: InChI=1S/C24H24BrF2N5O4S/c1-24(2,3)11-36-20-14(26)6-12(7-15(20)27)16-10-37-22(28-16)29-17(33)9-32-8-13(25)18-19(32)21(34)31(5)23(35)30(18)4/h6-8,10H,9,11H2,1-5H3,(H,28,29,33)
• InChIKey: VCRIIPTXKLZARU-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 100.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.45
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-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-bromo-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 46945246) is 2-(7-bromo-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-bromo-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-bromo-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 Cn1c(=O)c2c(c(Br)cn2CC(=O)Nc2nc(-c3cc(F)c(OCC(C)(C)C)c(F)c3)cs2)n(C)c1=O.

What is the InChIKey of 2-(7-bromo-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 VCRIIPTXKLZARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF2N5O4S/c1-24(2,3)11-36-20-14(26)6-12(7-15(20)27)16-10-37-22(28-16)29-17(33)9-32-8-13(25)18-19(32)21(34)31(5)23(35)30(18)4/h6-8,10H,9,11H2,1-5H3,(H,28,29,33).

What are the key properties of 2-(7-bromo-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-bromo-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 596.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-bromo-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 46945246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).