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

C33H38N8O3Si — CID 90103036

IUPAC2-[(1S)-1-[[5-(3-amino-5-hydroxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccn2nc([C@H](C)Nc3ncnc4c3c(-c3cc(N)cc(O)c3)cn4COCC[Si](C)(C)C)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C33H38N8O3Si/c1-21-11-12-40-29(21)33(43)41(25-9-7-6-8-10-25)31(38-40)22(2)37-30-28-27(23-15-24(34)17-26(42)16-23)18-39(32(28)36-19-35-30)20-44-13-14-45(3,4)5/h6-12,15-19,22,42H,13-14,20,34H2,1-5H3,(H,35,36,37)/t22-/m0/s1
InChIKeyYYSCYGZBYXTNMI-QFIPXVFZSA-N
MW622.81 g/mol
LogP5.98
Rot. Bonds10

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

2-[(1S)-1-[[5-(3-amino-5-hydroxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 90103036) has the molecular formula C33H38N8O3Si and a molecular weight of 622.81 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-(3-amino-5-hydroxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-[[5-(3-amino-5-hydroxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID90103036
Molecular FormulaC33H38N8O3Si
Molecular Weight622.81 g/mol
Exact Mass622.28
IUPAC Name2-[(1S)-1-[[5-(3-amino-5-hydroxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccn2nc([C@H](C)Nc3ncnc4c3c(-c3cc(N)cc(O)c3)cn4COCC[Si](C)(C)C)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C33H38N8O3Si/c1-21-11-12-40-29(21)33(43)41(25-9-7-6-8-10-25)31(38-40)22(2)37-30-28-27(23-15-24(34)17-26(42)16-23)18-39(32(28)36-19-35-30)20-44-13-14-45(3,4)5/h6-12,15-19,22,42H,13-14,20,34H2,1-5H3,(H,35,36,37)/t22-/m0/s1
InChIKeyYYSCYGZBYXTNMI-QFIPXVFZSA-N
XLogP5.98
TPSA137.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[5-(3-amino-5-hydroxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(1S)-1-[[5-(3-amino-5-hydroxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 90103036) is 2-[(1S)-1-[[5-(3-amino-5-hydroxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(1S)-1-[[5-(3-amino-5-hydroxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(1S)-1-[[5-(3-amino-5-hydroxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccn2nc([C@H](C)Nc3ncnc4c3c(-c3cc(N)cc(O)c3)cn4COCC[Si](C)(C)C)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-[(1S)-1-[[5-(3-amino-5-hydroxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YYSCYGZBYXTNMI-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H38N8O3Si/c1-21-11-12-40-29(21)33(43)41(25-9-7-6-8-10-25)31(38-40)22(2)37-30-28-27(23-15-24(34)17-26(42)16-23)18-39(32(28)36-19-35-30)20-44-13-14-45(3,4)5/h6-12,15-19,22,42H,13-14,20,34H2,1-5H3,(H,35,36,37)/t22-/m0/s1.
What are the key properties of 2-[(1S)-1-[[5-(3-amino-5-hydroxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(1S)-1-[[5-(3-amino-5-hydroxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 622.81 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[5-(3-amino-5-hydroxyphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 90103036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).