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

C31H36N8O3Si — CID 131736210

IUPAC5-methyl-2-[(1S)-1-[[5-(2-methyl-1,3-oxazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ncc(-c2cn(COCC[Si](C)(C)C)c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)o1
InChIInChI=1S/C31H36N8O3Si/c1-20-12-13-38-27(20)31(40)39(23-10-8-7-9-11-23)29(36-38)21(2)35-28-26-24(25-16-32-22(3)42-25)17-37(30(26)34-18-33-28)19-41-14-15-43(4,5)6/h7-13,16-18,21H,14-15,19H2,1-6H3,(H,33,34,35)/t21-/m0/s1
InChIKeySLGQRBOXGOYQOJ-NRFANRHFSA-N
MW596.77 g/mol
LogP5.99
Rot. Bonds10

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

5-methyl-2-[(1S)-1-[[5-(2-methyl-1,3-oxazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 131736210) has the molecular formula C31H36N8O3Si and a molecular weight of 596.77 g/mol. Its IUPAC name is 5-methyl-2-[(1S)-1-[[5-(2-methyl-1,3-oxazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-methyl-2-[(1S)-1-[[5-(2-methyl-1,3-oxazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID131736210
Molecular FormulaC31H36N8O3Si
Molecular Weight596.77 g/mol
Exact Mass596.27
IUPAC Name5-methyl-2-[(1S)-1-[[5-(2-methyl-1,3-oxazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ncc(-c2cn(COCC[Si](C)(C)C)c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)o1
InChIInChI=1S/C31H36N8O3Si/c1-20-12-13-38-27(20)31(40)39(23-10-8-7-9-11-23)29(36-38)21(2)35-28-26-24(25-16-32-22(3)42-25)17-37(30(26)34-18-33-28)19-41-14-15-43(4,5)6/h7-13,16-18,21H,14-15,19H2,1-6H3,(H,33,34,35)/t21-/m0/s1
InChIKeySLGQRBOXGOYQOJ-NRFANRHFSA-N
XLogP5.99
TPSA117.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1S)-1-[[5-(2-methyl-1,3-oxazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-methyl-2-[(1S)-1-[[5-(2-methyl-1,3-oxazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 131736210) is 5-methyl-2-[(1S)-1-[[5-(2-methyl-1,3-oxazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-methyl-2-[(1S)-1-[[5-(2-methyl-1,3-oxazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-methyl-2-[(1S)-1-[[5-(2-methyl-1,3-oxazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ncc(-c2cn(COCC[Si](C)(C)C)c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)o1.
What is the InChIKey of 5-methyl-2-[(1S)-1-[[5-(2-methyl-1,3-oxazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is SLGQRBOXGOYQOJ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H36N8O3Si/c1-20-12-13-38-27(20)31(40)39(23-10-8-7-9-11-23)29(36-38)21(2)35-28-26-24(25-16-32-22(3)42-25)17-37(30(26)34-18-33-28)19-41-14-15-43(4,5)6/h7-13,16-18,21H,14-15,19H2,1-6H3,(H,33,34,35)/t21-/m0/s1.
What are the key properties of 5-methyl-2-[(1S)-1-[[5-(2-methyl-1,3-oxazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
5-methyl-2-[(1S)-1-[[5-(2-methyl-1,3-oxazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 596.77 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1S)-1-[[5-(2-methyl-1,3-oxazol-5-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 131736210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).