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

C36H37ClN6O2S — CID 87522653

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]-2,2-dimethylpropanamide

N-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,2-dimethylpropanamide (PubChem CID 87522653) has the molecular formula C36H37ClN6O2S and a molecular weight of 653.25 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]-2,2-dimethylpropanamide.

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]-2,2-dimethylpropanamide
• PubChem CID: 87522653
• Molecular Formula: C36H37ClN6O2S
• Molecular Weight: 653.25 g/mol
• Exact Mass: 652.24
• 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]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)NCCn1ccc2ncnc(Nc3ccc(OC4=CN(Cc5ccccc5)S(Cc5ccccc5)=C4)c(Cl)c3)c21
• InChI: InChI=1S/C36H37ClN6O2S/c1-36(2,3)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)45-29-22-43(21-26-10-6-4-7-11-26)46(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: CZEQASVWSSUQKY-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.25
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-2,2-dimethylpropanamide?

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]-2,2-dimethylpropanamide (CID 87522653) 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]-2,2-dimethylpropanamide.

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]-2,2-dimethylpropanamide?

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]-2,2-dimethylpropanamide is CC(C)(C)C(=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]-2,2-dimethylpropanamide?

The InChIKey is CZEQASVWSSUQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN6O2S/c1-36(2,3)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)45-29-22-43(21-26-10-6-4-7-11-26)46(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 N-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,2-dimethylpropanamide?

N-[2-[4-[3-chloro-4-[(1,2-dibenzyl-1,2-thiazol-4-yl)oxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2,2-dimethylpropanamide has a molecular weight of 653.25 g/mol, XLogP of 7.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 87522653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).