4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C46H58F2N10O4SSi2 — CID 157221589

IUPAC4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1cc(F)ccc1-c1nc(N2CCN(C)CC2)nc2c1c(C#N)cn2COCC[Si](C)(C)C.Cc1cc(F)ccc1-c1nc(S(C)(=O)=O)nc2c1c(C#N)cn2COCC[Si](C)(C)C
InChIInChI=1S/C25H33FN6OSi.C21H25FN4O3SSi/c1-18-14-20(26)6-7-21(18)23-22-19(15-27)16-32(17-33-12-13-34(3,4)5)24(22)29-25(28-23)31-10-8-30(2)9-11-31;1-14-10-16(22)6-7-17(14)19-18-15(11-23)12-26(13-29-8-9-31(3,4)5)20(18)25-21(24-19)30(2,27)28/h6-7,14,16H,8-13,17H2,1-5H3;6-7,10,12H,8-9,13H2,1-5H3
InChIKeyATBDRGWNBMDAGI-UHFFFAOYSA-N
MW941.27 g/mol
LogP8.61
Rot. Bonds14

About 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 157221589) has the molecular formula C46H58F2N10O4SSi2 and a molecular weight of 941.27 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID157221589
Molecular FormulaC46H58F2N10O4SSi2
Molecular Weight941.27 g/mol
Exact Mass940.39
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1cc(F)ccc1-c1nc(N2CCN(C)CC2)nc2c1c(C#N)cn2COCC[Si](C)(C)C.Cc1cc(F)ccc1-c1nc(S(C)(=O)=O)nc2c1c(C#N)cn2COCC[Si](C)(C)C
InChIInChI=1S/C25H33FN6OSi.C21H25FN4O3SSi/c1-18-14-20(26)6-7-21(18)23-22-19(15-27)16-32(17-33-12-13-34(3,4)5)24(22)29-25(28-23)31-10-8-30(2)9-11-31;1-14-10-16(22)6-7-17(14)19-18-15(11-23)12-26(13-29-8-9-31(3,4)5)20(18)25-21(24-19)30(2,27)28/h6-7,14,16H,8-13,17H2,1-5H3;6-7,10,12H,8-9,13H2,1-5H3
InChIKeyATBDRGWNBMDAGI-UHFFFAOYSA-N
XLogP8.61
TPSA168.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.27
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-Fluoro-2-methyl-phenyl)-2-methanesulfonyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749466
2-(2-Diethylamino-ethylsulfanyl)-4-(4-fluoro-2-methyl-phenyl)-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749479
4-(4-Fluoro-2-methyl-phenyl)-2-(2-morpholin-4-yl-ethylsulfanyl)-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749502
(2-methyl-4-fluoro-phenyl]-2-methylsulfanyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749505
4-(4-Fluoro-2-methylphenyl)-2-(2-hydroxyethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749513
4-(4-Fluoro-2-methyl-phenyl)-2-(4-methyl-piperazin-1-yl)-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 57749517
2-[[4-(4-Fluoro-2-methylphenyl)-2-methylsulfonylpyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 140144606
4-(4-Fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfonyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 140144607
Trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 159986645
Trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 162491554
CID 163666478
CID 163666478
Trimethyl-[2-[[3-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 163774851

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 157221589) is 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cc1cc(F)ccc1-c1nc(N2CCN(C)CC2)nc2c1c(C#N)cn2COCC[Si](C)(C)C.Cc1cc(F)ccc1-c1nc(S(C)(=O)=O)nc2c1c(C#N)cn2COCC[Si](C)(C)C.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is ATBDRGWNBMDAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6OSi.C21H25FN4O3SSi/c1-18-14-20(26)6-7-21(18)23-22-19(15-27)16-32(17-33-12-13-34(3,4)5)24(22)29-25(28-23)31-10-8-30(2)9-11-31;1-14-10-16(22)6-7-17(14)19-18-15(11-23)12-26(13-29-8-9-31(3,4)5)20(18)25-21(24-19)30(2,27)28/h6-7,14,16H,8-13,17H2,1-5H3;6-7,10,12H,8-9,13H2,1-5H3.
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 941.27 g/mol, XLogP of 8.61, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-2-(4-methylpiperazin-1-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-methylsulfonyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 157221589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).