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

C34H33FN6O4S2 — CID 87522394

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

N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide (PubChem CID 87522394) has the molecular formula C34H33FN6O4S2 and a molecular weight of 672.81 g/mol. Its IUPAC name is N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
• PubChem CID: 87522394
• Molecular Formula: C34H33FN6O4S2
• Molecular Weight: 672.81 g/mol
• Exact Mass: 672.20
• IUPAC Name: N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
• SMILES: CS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(F)c3)c21
• InChI: InChI=1S/C34H33FN6O4S2/c1-47(43,44)23-32(42)36-15-17-40-16-14-30-33(40)34(38-24-37-30)39-27-12-13-31(29(35)18-27)45-28-20-41(19-25-8-4-2-5-9-25)46(22-28)21-26-10-6-3-7-11-26/h2-14,16,18,20,22,24H,15,17,19,21,23H2,1H3,(H,36,42)(H,37,38,39)
• InChIKey: QDOZPVJNURQUAY-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.81
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?

The IUPAC name of N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide (CID 87522394) is N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide.

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

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

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

The InChIKey is QDOZPVJNURQUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O4S2/c1-47(43,44)23-32(42)36-15-17-40-16-14-30-33(40)34(38-24-37-30)39-27-12-13-31(29(35)18-27)45-28-20-41(19-25-8-4-2-5-9-25)46(22-28)21-26-10-6-3-7-11-26/h2-14,16,18,20,22,24H,15,17,19,21,23H2,1H3,(H,36,42)(H,37,38,39).

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

N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide has a molecular weight of 672.81 g/mol, XLogP of 5.40, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]-3-fluoroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 87522394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).