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

C36H37ClN6O3S — CID 87522182

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]-3-hydroxy-3-methylbutanamide

N-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide (PubChem CID 87522182) has the molecular formula C36H37ClN6O3S and a molecular weight of 669.25 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]-3-hydroxy-3-methylbutanamide.

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]-3-hydroxy-3-methylbutanamide
• PubChem CID: 87522182
• Molecular Formula: C36H37ClN6O3S
• Molecular Weight: 669.25 g/mol
• Exact Mass: 668.23
• 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]-3-hydroxy-3-methylbutanamide
• SMILES: CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(Cl)c3)c21
• InChI: InChI=1S/C36H37ClN6O3S/c1-36(2,45)20-33(44)38-16-18-42-17-15-31-34(42)35(40-25-39-31)41-28-13-14-32(30(37)19-28)46-29-22-43(21-26-9-5-3-6-10-26)47(24-29)23-27-11-7-4-8-12-27/h3-15,17,19,22,24-25,45H,16,18,20-21,23H2,1-2H3,(H,38,44)(H,39,40,41)
• InChIKey: ZWNNAKXOTXXOJD-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.25
LogP ≤ 5	7.03
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]-3-hydroxy-3-methylbutanamide?

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]-3-hydroxy-3-methylbutanamide (CID 87522182) 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]-3-hydroxy-3-methylbutanamide.

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]-3-hydroxy-3-methylbutanamide?

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]-3-hydroxy-3-methylbutanamide is CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(Cl)c3)c21.

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]-3-hydroxy-3-methylbutanamide?

The InChIKey is ZWNNAKXOTXXOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN6O3S/c1-36(2,45)20-33(44)38-16-18-42-17-15-31-34(42)35(40-25-39-31)41-28-13-14-32(30(37)19-28)46-29-22-43(21-26-9-5-3-6-10-26)47(24-29)23-27-11-7-4-8-12-27/h3-15,17,19,22,24-25,45H,16,18,20-21,23H2,1-2H3,(H,38,44)(H,39,40,41).

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]-3-hydroxy-3-methylbutanamide?

N-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide has a molecular weight of 669.25 g/mol, XLogP of 7.03, 13 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]-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 87522182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).