3-chloro-4-[[4-methoxy-5-(2-methyl-3H-benzimidazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide

C30H36ClN7O3Si — CID 86726428

About 3-chloro-4-[[4-methoxy-5-(2-methyl-3H-benzimidazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide

3-chloro-4-[[4-methoxy-5-(2-methyl-3H-benzimidazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide (PubChem CID 86726428) has the molecular formula C30H36ClN7O3Si and a molecular weight of 606.20 g/mol. Its IUPAC name is 3-chloro-4-[[4-methoxy-5-(2-methyl-3H-benzimidazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[[4-methoxy-5-(2-methyl-3H-benzimidazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
• PubChem CID: 86726428
• Molecular Formula: C30H36ClN7O3Si
• Molecular Weight: 606.20 g/mol
• Exact Mass: 605.23
• IUPAC Name: 3-chloro-4-[[4-methoxy-5-(2-methyl-3H-benzimidazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
• SMILES: COc1nc(Nc2ccc(C(=O)N(C)C)cc2Cl)nc2c1c(-c1ccc3nc(C)[nH]c3c1)cn2COCC[Si](C)(C)C
• InChI: InChI=1S/C30H36ClN7O3Si/c1-18-32-24-11-8-19(15-25(24)33-18)21-16-38(17-41-12-13-42(5,6)7)27-26(21)28(40-4)36-30(35-27)34-23-10-9-20(14-22(23)31)29(39)37(2)3/h8-11,14-16H,12-13,17H2,1-7H3,(H,32,33)(H,34,35,36)
• InChIKey: AUVFPNGFZWMAIL-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 110.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.20
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-methoxy-5-(2-methyl-3H-benzimidazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?

The IUPAC name of 3-chloro-4-[[4-methoxy-5-(2-methyl-3H-benzimidazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide (CID 86726428) is 3-chloro-4-[[4-methoxy-5-(2-methyl-3H-benzimidazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-chloro-4-[[4-methoxy-5-(2-methyl-3H-benzimidazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?

The canonical SMILES for 3-chloro-4-[[4-methoxy-5-(2-methyl-3H-benzimidazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide is COc1nc(Nc2ccc(C(=O)N(C)C)cc2Cl)nc2c1c(-c1ccc3nc(C)[nH]c3c1)cn2COCC[Si](C)(C)C.

What is the InChIKey of 3-chloro-4-[[4-methoxy-5-(2-methyl-3H-benzimidazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?

The InChIKey is AUVFPNGFZWMAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O3Si/c1-18-32-24-11-8-19(15-25(24)33-18)21-16-38(17-41-12-13-42(5,6)7)27-26(21)28(40-4)36-30(35-27)34-23-10-9-20(14-22(23)31)29(39)37(2)3/h8-11,14-16H,12-13,17H2,1-7H3,(H,32,33)(H,34,35,36).

What are the key properties of 3-chloro-4-[[4-methoxy-5-(2-methyl-3H-benzimidazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?

3-chloro-4-[[4-methoxy-5-(2-methyl-3H-benzimidazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 606.20 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[4-methoxy-5-(2-methyl-3H-benzimidazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 86726428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).