2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C30H35N7O2Si — CID 123523678

IUPAC2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC=Cc1cn(COCC[Si](C)(C)C)c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C30H35N7O2Si/c1-5-22-19-34(21-39-17-18-40(2,3)4)28-26(22)29(32-20-31-28)35-15-9-13-24(35)27-33-36-16-10-14-25(36)30(38)37(27)23-11-7-6-8-12-23/h5-8,10-12,14,16,19-20,24H,1,9,13,15,17-18,21H2,2-4H3/t24-/m0/s1
InChIKeyUSHZAJRVXFPWOK-DEOSSOPVSA-N
MW553.74 g/mol
LogP5.53
Rot. Bonds9

About 2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 123523678) has the molecular formula C30H35N7O2Si and a molecular weight of 553.74 g/mol. Its IUPAC name is 2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID123523678
Molecular FormulaC30H35N7O2Si
Molecular Weight553.74 g/mol
Exact Mass553.26
IUPAC Name2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC=Cc1cn(COCC[Si](C)(C)C)c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C30H35N7O2Si/c1-5-22-19-34(21-39-17-18-40(2,3)4)28-26(22)29(32-20-31-28)35-15-9-13-24(35)27-33-36-16-10-14-25(36)30(38)37(27)23-11-7-6-8-12-23/h5-8,10-12,14,16,19-20,24H,1,9,13,15,17-18,21H2,2-4H3/t24-/m0/s1
InChIKeyUSHZAJRVXFPWOK-DEOSSOPVSA-N
XLogP5.53
TPSA82.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 123523678) is 2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is C=Cc1cn(COCC[Si](C)(C)C)c2ncnc(N3CCC[C@H]3c3nn4cccc4c(=O)n3-c3ccccc3)c12.
What is the InChIKey of 2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is USHZAJRVXFPWOK-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H35N7O2Si/c1-5-22-19-34(21-39-17-18-40(2,3)4)28-26(22)29(32-20-31-28)35-15-9-13-24(35)27-33-36-16-10-14-25(36)30(38)37(27)23-11-7-6-8-12-23/h5-8,10-12,14,16,19-20,24H,1,9,13,15,17-18,21H2,2-4H3/t24-/m0/s1.
What are the key properties of 2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 553.74 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[5-ethenyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 123523678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).