[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl-(propan-2-ylcarbamoyl)amino] methanesulfonate

C36H38ClN7O5S2 — CID 87522547

About [2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl-(propan-2-ylcarbamoyl)amino] methanesulfonate

[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl-(propan-2-ylcarbamoyl)amino] methanesulfonate (PubChem CID 87522547) has the molecular formula C36H38ClN7O5S2 and a molecular weight of 748.33 g/mol. Its IUPAC name is [2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl-(propan-2-ylcarbamoyl)amino] methanesulfonate.

Molecular Properties

• Compound Name: [2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl-(propan-2-ylcarbamoyl)amino] methanesulfonate
• PubChem CID: 87522547
• Molecular Formula: C36H38ClN7O5S2
• Molecular Weight: 748.33 g/mol
• Exact Mass: 747.21
• IUPAC Name: [2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl-(propan-2-ylcarbamoyl)amino] methanesulfonate
• SMILES: CC(C)NC(=O)N(CCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(Cl)c3)c21)OS(C)(=O)=O
• InChI: InChI=1S/C36H38ClN7O5S2/c1-26(2)40-36(45)44(49-51(3,46)47)19-18-42-17-16-32-34(42)35(39-25-38-32)41-29-14-15-33(31(37)20-29)48-30-22-43(21-27-10-6-4-7-11-27)50(24-30)23-28-12-8-5-9-13-28/h4-17,20,22,24-26H,18-19,21,23H2,1-3H3,(H,40,45)(H,38,39,41)
• InChIKey: XNGDIXMCANWTDU-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.33
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl-(propan-2-ylcarbamoyl)amino] methanesulfonate?

The IUPAC name of [2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl-(propan-2-ylcarbamoyl)amino] methanesulfonate (CID 87522547) is [2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl-(propan-2-ylcarbamoyl)amino] methanesulfonate.

What is the SMILES notation for [2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl-(propan-2-ylcarbamoyl)amino] methanesulfonate?

The canonical SMILES for [2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl-(propan-2-ylcarbamoyl)amino] methanesulfonate is CC(C)NC(=O)N(CCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(Cl)c3)c21)OS(C)(=O)=O.

What is the InChIKey of [2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl-(propan-2-ylcarbamoyl)amino] methanesulfonate?

The InChIKey is XNGDIXMCANWTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN7O5S2/c1-26(2)40-36(45)44(49-51(3,46)47)19-18-42-17-16-32-34(42)35(39-25-38-32)41-29-14-15-33(31(37)20-29)48-30-22-43(21-27-10-6-4-7-11-27)50(24-30)23-28-12-8-5-9-13-28/h4-17,20,22,24-26H,18-19,21,23H2,1-3H3,(H,40,45)(H,38,39,41).

What are the key properties of [2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl-(propan-2-ylcarbamoyl)amino] methanesulfonate?

[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl-(propan-2-ylcarbamoyl)amino] methanesulfonate has a molecular weight of 748.33 g/mol, XLogP of 7.06, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl-(propan-2-ylcarbamoyl)amino] methanesulfonate is sourced from PubChem (CID 87522547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).