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

C34H40N8O4SSi — CID 140693058

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

N-[4-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide (PubChem CID 140693058) has the molecular formula C34H40N8O4SSi and a molecular weight of 684.90 g/mol. Its IUPAC name is N-[4-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
• PubChem CID: 140693058
• Molecular Formula: C34H40N8O4SSi
• Molecular Weight: 684.90 g/mol
• Exact Mass: 684.27
• IUPAC Name: N-[4-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
• SMILES: Cc1ccn2nc(C(C)Nc3ncnc4c3c(-c3ccc(NS(C)(=O)=O)cc3)cn4COCC[Si](C)(C)C)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C34H40N8O4SSi/c1-23-16-17-41-30(23)34(43)42(27-10-8-7-9-11-27)32(38-41)24(2)37-31-29-28(25-12-14-26(15-13-25)39-47(3,44)45)20-40(33(29)36-21-35-31)22-46-18-19-48(4,5)6/h7-17,20-21,24,39H,18-19,22H2,1-6H3,(H,35,36,37)
• InChIKey: VWIYVMJBFSUXCA-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 137.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.90
LogP ≤ 5	6.06
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-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide (CID 140693058) is N-[4-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide is Cc1ccn2nc(C(C)Nc3ncnc4c3c(-c3ccc(NS(C)(=O)=O)cc3)cn4COCC[Si](C)(C)C)n(-c3ccccc3)c(=O)c12.

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

The InChIKey is VWIYVMJBFSUXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O4SSi/c1-23-16-17-41-30(23)34(43)42(27-10-8-7-9-11-27)32(38-41)24(2)37-31-29-28(25-12-14-26(15-13-25)39-47(3,44)45)20-40(33(29)36-21-35-31)22-46-18-19-48(4,5)6/h7-17,20-21,24,39H,18-19,22H2,1-6H3,(H,35,36,37).

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

N-[4-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide has a molecular weight of 684.90 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethylamino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 140693058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).