2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine

C17H25N5OSi — CID 159253880

IUPAC2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine
SMILES[C-]#[N+]C(=CN(C)C)c1ncnc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C17H25N5OSi/c1-18-15(11-21(2)3)16-14-7-8-22(17(14)20-12-19-16)13-23-9-10-24(4,5)6/h7-8,11-12H,9-10,13H2,2-6H3
InChIKeyKVQJPLBUKFUKSF-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.52
Rot. Bonds7

About 2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine

2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine (PubChem CID 159253880) has the molecular formula C17H25N5OSi and a molecular weight of 343.51 g/mol. Its IUPAC name is 2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine.

Molecular Properties

Compound Name2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine
PubChem CID159253880
Molecular FormulaC17H25N5OSi
Molecular Weight343.51 g/mol
Exact Mass343.18
IUPAC Name2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine
SMILES[C-]#[N+]C(=CN(C)C)c1ncnc2c1ccn2COCC[Si](C)(C)C
InChIInChI=1S/C17H25N5OSi/c1-18-15(11-21(2)3)16-14-7-8-22(17(14)20-12-19-16)13-23-9-10-24(4,5)6/h7-8,11-12H,9-10,13H2,2-6H3
InChIKeyKVQJPLBUKFUKSF-UHFFFAOYSA-N
XLogP3.52
TPSA47.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 70983690
trimethyl-[2-[(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl]silane
CID 59420154
trimethyl-[2-[(4-pyrrol-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl]silane
CID 141424330
4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrol-3-amine
CID 141450640
cyclohexyl-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methanone;[cyclohexyl-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methylidene]hydrazine
CID 161205509
(3R)-N-methyl-1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine
CID 66765875
4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrrole-3-carbonitrile
CID 140923797
N-[[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]cyclohexanamine
CID 141355610
trimethyl-[2-(pyrrolo[2,3-d]pyrimidin-7-ylmethoxy)ethyl]silane
CID 58172492
2-[[4-(1,7-diazaspiro[3.4]octan-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 172817129
4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 86676739
4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazole-5-carboxamide
CID 141450642

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine?
The IUPAC name of 2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine (CID 159253880) is 2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine.
What is the SMILES notation for 2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine?
The canonical SMILES for 2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine is [C-]#[N+]C(=CN(C)C)c1ncnc2c1ccn2COCC[Si](C)(C)C.
What is the InChIKey of 2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine?
The InChIKey is KVQJPLBUKFUKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OSi/c1-18-15(11-21(2)3)16-14-7-8-22(17(14)20-12-19-16)13-23-9-10-24(4,5)6/h7-8,11-12H,9-10,13H2,2-6H3.
What are the key properties of 2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine?
2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine has a molecular weight of 343.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-N,N-dimethyl-2-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]ethenamine is sourced from PubChem (CID 159253880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).