5-methyl-2-[(1S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-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

C32H36F3N9O2Si — CID 131736238

IUPAC5-methyl-2-[(1S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-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
SMILESCc1ccn2nc([C@H](C)Nc3ncnc4c3c(-c3cc(C(F)(F)F)nn3C)cn4COCC[Si](C)(C)C)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C32H36F3N9O2Si/c1-20-12-13-43-27(20)31(45)44(22-10-8-7-9-11-22)29(40-43)21(2)38-28-26-23(24-16-25(32(33,34)35)39-41(24)3)17-42(30(26)37-18-36-28)19-46-14-15-47(4,5)6/h7-13,16-18,21H,14-15,19H2,1-6H3,(H,36,37,38)/t21-/m0/s1
InChIKeyVYDIOQPOKWLPDT-NRFANRHFSA-N
MW663.78 g/mol
LogP6.44
Rot. Bonds10

About 5-methyl-2-[(1S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-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-[1-methyl-3-(trifluoromethyl)pyrazol-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 131736238) has the molecular formula C32H36F3N9O2Si and a molecular weight of 663.78 g/mol. Its IUPAC name is 5-methyl-2-[(1S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-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-[1-methyl-3-(trifluoromethyl)pyrazol-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 CID131736238
Molecular FormulaC32H36F3N9O2Si
Molecular Weight663.78 g/mol
Exact Mass663.27
IUPAC Name5-methyl-2-[(1S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-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
SMILESCc1ccn2nc([C@H](C)Nc3ncnc4c3c(-c3cc(C(F)(F)F)nn3C)cn4COCC[Si](C)(C)C)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C32H36F3N9O2Si/c1-20-12-13-43-27(20)31(45)44(22-10-8-7-9-11-22)29(40-43)21(2)38-28-26-23(24-16-25(32(33,34)35)39-41(24)3)17-42(30(26)37-18-36-28)19-46-14-15-47(4,5)6/h7-13,16-18,21H,14-15,19H2,1-6H3,(H,36,37,38)/t21-/m0/s1
InChIKeyVYDIOQPOKWLPDT-NRFANRHFSA-N
XLogP6.44
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 56.44
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-[1-methyl-3-(trifluoromethyl)pyrazol-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-[1-methyl-3-(trifluoromethyl)pyrazol-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 131736238) is 5-methyl-2-[(1S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-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-[1-methyl-3-(trifluoromethyl)pyrazol-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-[1-methyl-3-(trifluoromethyl)pyrazol-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 Cc1ccn2nc([C@H](C)Nc3ncnc4c3c(-c3cc(C(F)(F)F)nn3C)cn4COCC[Si](C)(C)C)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 5-methyl-2-[(1S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-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 VYDIOQPOKWLPDT-NRFANRHFSA-N. The full InChI is InChI=1S/C32H36F3N9O2Si/c1-20-12-13-43-27(20)31(45)44(22-10-8-7-9-11-22)29(40-43)21(2)38-28-26-23(24-16-25(32(33,34)35)39-41(24)3)17-42(30(26)37-18-36-28)19-46-14-15-47(4,5)6/h7-13,16-18,21H,14-15,19H2,1-6H3,(H,36,37,38)/t21-/m0/s1.
What are the key properties of 5-methyl-2-[(1S)-1-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-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-[1-methyl-3-(trifluoromethyl)pyrazol-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 663.78 g/mol, XLogP of 6.44, 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-[1-methyl-3-(trifluoromethyl)pyrazol-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 131736238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).