N-[2-[4-[3-bromo-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide

C33H31BrN6O2S — CID 87522533

About N-[2-[4-[3-bromo-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide

N-[2-[4-[3-bromo-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide (PubChem CID 87522533) has the molecular formula C33H31BrN6O2S and a molecular weight of 655.62 g/mol. Its IUPAC name is N-[2-[4-[3-bromo-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-bromo-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
• PubChem CID: 87522533
• Molecular Formula: C33H31BrN6O2S
• Molecular Weight: 655.62 g/mol
• Exact Mass: 654.14
• IUPAC Name: N-[2-[4-[3-bromo-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
• SMILES: CC(=O)NCCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(Br)c3)c21
• InChI: InChI=1S/C33H31BrN6O2S/c1-24(41)35-15-17-39-16-14-30-32(39)33(37-23-36-30)38-27-12-13-31(29(34)18-27)42-28-20-40(19-25-8-4-2-5-9-25)43(22-28)21-26-10-6-3-7-11-26/h2-14,16,18,20,22-23H,15,17,19,21H2,1H3,(H,35,41)(H,36,37,38)
• InChIKey: NUNRQOXWJDFJCJ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.62
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-bromo-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide?

The IUPAC name of N-[2-[4-[3-bromo-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide (CID 87522533) is N-[2-[4-[3-bromo-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[4-[3-bromo-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[4-[3-bromo-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide is CC(=O)NCCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(Br)c3)c21.

What is the InChIKey of N-[2-[4-[3-bromo-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide?

The InChIKey is NUNRQOXWJDFJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrN6O2S/c1-24(41)35-15-17-39-16-14-30-32(39)33(37-23-36-30)38-27-12-13-31(29(34)18-27)42-28-20-40(19-25-8-4-2-5-9-25)43(22-28)21-26-10-6-3-7-11-26/h2-14,16,18,20,22-23H,15,17,19,21H2,1H3,(H,35,41)(H,36,37,38).

What are the key properties of N-[2-[4-[3-bromo-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide?

N-[2-[4-[3-bromo-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide has a molecular weight of 655.62 g/mol, XLogP of 7.00, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-bromo-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide is sourced from PubChem (CID 87522533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).