4-N-[4-(1-bicyclo[1.1.1]pentanylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

C29H46N8O2Si — CID 165147668

About 4-N-[4-(1-bicyclo[1.1.1]pentanylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

4-N-[4-(1-bicyclo[1.1.1]pentanylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (PubChem CID 165147668) has the molecular formula C29H46N8O2Si and a molecular weight of 566.83 g/mol. Its IUPAC name is 4-N-[4-(1-bicyclo[1.1.1]pentanylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 4-N-[4-(1-bicyclo[1.1.1]pentanylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
• PubChem CID: 165147668
• Molecular Formula: C29H46N8O2Si
• Molecular Weight: 566.83 g/mol
• Exact Mass: 566.35
• IUPAC Name: 4-N-[4-(1-bicyclo[1.1.1]pentanylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nc(NC23CC(C2)C3)c2ccn(COCC[Si](C)(C)C)c2n1
• InChI: InChI=1S/C29H46N8O2Si/c1-35(2)10-11-36(3)24-15-25(38-4)23(14-22(24)30)31-28-32-26(34-29-16-20(17-29)18-29)21-8-9-37(27(21)33-28)19-39-12-13-40(5,6)7/h8-9,14-15,20H,10-13,16-19,30H2,1-7H3,(H2,31,32,33,34)
• InChIKey: WBZLSXGLYFFLSP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 105.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.83
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1-bicyclo[1.1.1]pentanylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The IUPAC name of 4-N-[4-(1-bicyclo[1.1.1]pentanylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (CID 165147668) is 4-N-[4-(1-bicyclo[1.1.1]pentanylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

What is the SMILES notation for 4-N-[4-(1-bicyclo[1.1.1]pentanylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The canonical SMILES for 4-N-[4-(1-bicyclo[1.1.1]pentanylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nc(NC23CC(C2)C3)c2ccn(COCC[Si](C)(C)C)c2n1.

What is the InChIKey of 4-N-[4-(1-bicyclo[1.1.1]pentanylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The InChIKey is WBZLSXGLYFFLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N8O2Si/c1-35(2)10-11-36(3)24-15-25(38-4)23(14-22(24)30)31-28-32-26(34-29-16-20(17-29)18-29)21-8-9-37(27(21)33-28)19-39-12-13-40(5,6)7/h8-9,14-15,20H,10-13,16-19,30H2,1-7H3,(H2,31,32,33,34).

What are the key properties of 4-N-[4-(1-bicyclo[1.1.1]pentanylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

4-N-[4-(1-bicyclo[1.1.1]pentanylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 566.83 g/mol, XLogP of 5.04, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(1-bicyclo[1.1.1]pentanylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 165147668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).