N-[4-methyl-3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide

C35H42N8O4SSi — CID 131736216

About N-[4-methyl-3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide

N-[4-methyl-3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide (PubChem CID 131736216) has the molecular formula C35H42N8O4SSi and a molecular weight of 698.93 g/mol. Its IUPAC name is N-[4-methyl-3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
• PubChem CID: 131736216
• Molecular Formula: C35H42N8O4SSi
• Molecular Weight: 698.93 g/mol
• Exact Mass: 698.28
• IUPAC Name: N-[4-methyl-3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
• SMILES: Cc1ccc(NS(C)(=O)=O)cc1-c1cn(COCC[Si](C)(C)C)c2ncnc(N[C@@H](C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c12
• InChI: InChI=1S/C35H42N8O4SSi/c1-23-13-14-26(40-48(4,45)46)19-28(23)29-20-41(22-47-17-18-49(5,6)7)34-30(29)32(36-21-37-34)38-25(3)33-39-42-16-15-24(2)31(42)35(44)43(33)27-11-9-8-10-12-27/h8-16,19-21,25,40H,17-18,22H2,1-7H3,(H,36,37,38)/t25-/m0/s1
• InChIKey: LPPHGYWOLJPFPA-VWLOTQADSA-N
• XLogP: 6.37
• TPSA: 137.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.93
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-[4-methyl-3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-methyl-3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide (CID 131736216) is N-[4-methyl-3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-methyl-3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-methyl-3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide is Cc1ccc(NS(C)(=O)=O)cc1-c1cn(COCC[Si](C)(C)C)c2ncnc(N[C@@H](C)c3nn4ccc(C)c4c(=O)n3-c3ccccc3)c12.

What is the InChIKey of N-[4-methyl-3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide?

The InChIKey is LPPHGYWOLJPFPA-VWLOTQADSA-N. The full InChI is InChI=1S/C35H42N8O4SSi/c1-23-13-14-26(40-48(4,45)46)19-28(23)29-20-41(22-47-17-18-49(5,6)7)34-30(29)32(36-21-37-34)38-25(3)33-39-42-16-15-24(2)31(42)35(44)43(33)27-11-9-8-10-12-27/h8-16,19-21,25,40H,17-18,22H2,1-7H3,(H,36,37,38)/t25-/m0/s1.

What are the key properties of N-[4-methyl-3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide?

N-[4-methyl-3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide has a molecular weight of 698.93 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 131736216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).