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

C36H36ClN7O2S — CID 87522024

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

N-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 87522024) has the molecular formula C36H36ClN7O2S and a molecular weight of 666.25 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 87522024
• Molecular Formula: C36H36ClN7O2S
• Molecular Weight: 666.25 g/mol
• Exact Mass: 665.23
• IUPAC Name: N-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-3-carboxamide
• SMILES: O=C(NCCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(Cl)c3)c21)C1CCNC1
• InChI: InChI=1S/C36H36ClN7O2S/c37-31-19-29(42-35-34-32(40-25-41-35)14-17-43(34)18-16-39-36(45)28-13-15-38-20-28)11-12-33(31)46-30-22-44(21-26-7-3-1-4-8-26)47(24-30)23-27-9-5-2-6-10-27/h1-12,14,17,19,22,24-25,28,38H,13,15-16,18,20-21,23H2,(H,39,45)(H,40,41,42)
• InChIKey: FGBJIKIYBXVNDL-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 96.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.25
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-3-carboxamide?

The IUPAC name of N-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-3-carboxamide (CID 87522024) is N-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for N-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-3-carboxamide is O=C(NCCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(Cl)c3)c21)C1CCNC1.

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

The InChIKey is FGBJIKIYBXVNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN7O2S/c37-31-19-29(42-35-34-32(40-25-41-35)14-17-43(34)18-16-39-36(45)28-13-15-38-20-28)11-12-33(31)46-30-22-44(21-26-7-3-1-4-8-26)47(24-30)23-27-9-5-2-6-10-27/h1-12,14,17,19,22,24-25,28,38H,13,15-16,18,20-21,23H2,(H,39,45)(H,40,41,42).

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

N-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 666.25 g/mol, XLogP of 6.48, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 87522024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).