[1-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl] methanesulfonate

C36H37ClN6O5S2 — CID 91217222

About [1-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl] methanesulfonate

[1-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl] methanesulfonate (PubChem CID 91217222) has the molecular formula C36H37ClN6O5S2 and a molecular weight of 733.32 g/mol. Its IUPAC name is [1-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [1-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl] methanesulfonate
• PubChem CID: 91217222
• Molecular Formula: C36H37ClN6O5S2
• Molecular Weight: 733.32 g/mol
• Exact Mass: 732.20
• IUPAC Name: [1-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl] methanesulfonate
• SMILES: CC(C)(OS(C)(=O)=O)C(=O)NCCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(Cl)c3)c21
• InChI: InChI=1S/C36H37ClN6O5S2/c1-36(2,48-50(3,45)46)35(44)38-17-19-42-18-16-31-33(42)34(40-25-39-31)41-28-14-15-32(30(37)20-28)47-29-22-43(21-26-10-6-4-7-11-26)49(24-29)23-27-12-8-5-9-13-27/h4-16,18,20,22,24-25H,17,19,21,23H2,1-3H3,(H,38,44)(H,39,40,41)
• InChIKey: UUKRAUNIBGPYEG-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.32
LogP ≤ 5	6.62
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl] methanesulfonate (CID 91217222) is [1-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl] methanesulfonate.

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

The canonical SMILES for [1-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl] methanesulfonate is CC(C)(OS(C)(=O)=O)C(=O)NCCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(Cl)c3)c21.

What is the InChIKey of [1-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl] methanesulfonate?

The InChIKey is UUKRAUNIBGPYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN6O5S2/c1-36(2,48-50(3,45)46)35(44)38-17-19-42-18-16-31-33(42)34(40-25-39-31)41-28-14-15-32(30(37)20-28)47-29-22-43(21-26-10-6-4-7-11-26)49(24-29)23-27-12-8-5-9-13-27/h4-16,18,20,22,24-25H,17,19,21,23H2,1-3H3,(H,38,44)(H,39,40,41).

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

[1-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl] methanesulfonate has a molecular weight of 733.32 g/mol, XLogP of 6.62, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl] methanesulfonate is sourced from PubChem (CID 91217222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).