4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C21H25FN4O2S — CID 143538851

IUPAC4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1nc(-c2ccc(F)cc2C)c2c(C#N)cn(COCCS(C)(C)C)c2n1
InChIInChI=1S/C21H25FN4O2S/c1-14-10-16(22)6-7-17(14)19-18-15(11-23)12-26(13-28-8-9-29(3,4)5)20(18)25-21(24-19)27-2/h6-7,10,12H,8-9,13H2,1-5H3
InChIKeyONUONHKHAFGCGC-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.09
Rot. Bonds7

About 4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 143538851) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID143538851
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1nc(-c2ccc(F)cc2C)c2c(C#N)cn(COCCS(C)(C)C)c2n1
InChIInChI=1S/C21H25FN4O2S/c1-14-10-16(22)6-7-17(14)19-18-15(11-23)12-26(13-28-8-9-29(3,4)5)20(18)25-21(24-19)27-2/h6-7,10,12H,8-9,13H2,1-5H3
InChIKeyONUONHKHAFGCGC-UHFFFAOYSA-N
XLogP4.09
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 143538851) is 4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1nc(-c2ccc(F)cc2C)c2c(C#N)cn(COCCS(C)(C)C)c2n1.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is ONUONHKHAFGCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-14-10-16(22)6-7-17(14)19-18-15(11-23)12-26(13-28-8-9-29(3,4)5)20(18)25-21(24-19)27-2/h6-7,10,12H,8-9,13H2,1-5H3.
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 416.52 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-2-methoxy-7-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143538851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).