4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C36H40F2N8O3S2Si — CID 157261345

IUPAC4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(C(N)=O)c[nH]c2n1.CSc1nc(-c2ccc(F)cc2C)c2c(C(N)=O)cn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C21H27FN4O2SSi.C15H13FN4OS/c1-13-10-14(22)6-7-15(13)18-17-16(19(23)27)11-26(12-28-8-9-30(3,4)5)20(17)25-21(24-18)29-2;1-7-5-8(16)3-4-9(7)12-11-10(13(17)21)6-18-14(11)20-15(19-12)22-2/h6-7,10-11H,8-9,12H2,1-5H3,(H2,23,27);3-6H,1-2H3,(H2,17,21)(H,18,19,20)
InChIKeyAXMNLGZRLSCGBC-UHFFFAOYSA-N
MW762.99 g/mol
LogP7.57
Rot. Bonds11

About 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 157261345) has the molecular formula C36H40F2N8O3S2Si and a molecular weight of 762.99 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID157261345
Molecular FormulaC36H40F2N8O3S2Si
Molecular Weight762.99 g/mol
Exact Mass762.24
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccc(F)cc2C)c2c(C(N)=O)c[nH]c2n1.CSc1nc(-c2ccc(F)cc2C)c2c(C(N)=O)cn(COCC[Si](C)(C)C)c2n1
InChIInChI=1S/C21H27FN4O2SSi.C15H13FN4OS/c1-13-10-14(22)6-7-15(13)18-17-16(19(23)27)11-26(12-28-8-9-30(3,4)5)20(17)25-21(24-18)29-2;1-7-5-8(16)3-4-9(7)12-11-10(13(17)21)6-18-14(11)20-15(19-12)22-2/h6-7,10-11H,8-9,12H2,1-5H3,(H2,23,27);3-6H,1-2H3,(H2,17,21)(H,18,19,20)
InChIKeyAXMNLGZRLSCGBC-UHFFFAOYSA-N
XLogP7.57
TPSA167.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.99
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 24876030
(2-methyl-4-fluoro-phenyl]-2-methylsulfanyl-7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic Acid Amide
CID 57749501
ethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 130385515
4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine;2-[[4-(2,4-dimethylphenyl)-2-methylsulfanyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 161326696
N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide;N-methyl-2-[[2-(6-morpholin-4-yl-3-pyridinyl)-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]benzamide
CID 161957387
N-(2-fluoroethyl)-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391717
tert-butyl N-[(1R,2S)-2-[[2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carbonyl]amino]cyclohexyl]carbamate
CID 165391719
2-(2-fluoro-4-methylphenyl)-N-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391732
2-[4-methyl-2-(trifluoromethyl)phenyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391745
N-[2-(dimethylamino)ethyl]-2-(2-fluoro-4-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391782
2-(4-fluoro-2-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391783
2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
CID 165391795

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 157261345) is 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is CSc1nc(-c2ccc(F)cc2C)c2c(C(N)=O)c[nH]c2n1.CSc1nc(-c2ccc(F)cc2C)c2c(C(N)=O)cn(COCC[Si](C)(C)C)c2n1.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is AXMNLGZRLSCGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2SSi.C15H13FN4OS/c1-13-10-14(22)6-7-15(13)18-17-16(19(23)27)11-26(12-28-8-9-30(3,4)5)20(17)25-21(24-18)29-2;1-7-5-8(16)3-4-9(7)12-11-10(13(17)21)6-18-14(11)20-15(19-12)22-2/h6-7,10-11H,8-9,12H2,1-5H3,(H2,23,27);3-6H,1-2H3,(H2,17,21)(H,18,19,20).
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 762.99 g/mol, XLogP of 7.57, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 157261345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).