4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C46H54F2N10O3S2Si — CID 157108952

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

4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 157108952) has the molecular formula C46H54F2N10O3S2Si and a molecular weight of 925.22 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 157108952
• Molecular Formula: C46H54F2N10O3S2Si
• Molecular Weight: 925.22 g/mol
• Exact Mass: 924.36
• IUPAC Name: 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: Cc1cc(F)ccc1-c1nc(SCCN2CCOCC2)nc2[nH]cc(C#N)c12.Cc1cc(F)ccc1-c1nc(SCCN2CCOCC2)nc2c1c(C#N)cn2COCC[Si](C)(C)C
• InChI: InChI=1S/C26H34FN5O2SSi.C20H20FN5OS/c1-19-15-21(27)5-6-22(19)24-23-20(16-28)17-32(18-34-12-14-36(2,3)4)25(23)30-26(29-24)35-13-9-31-7-10-33-11-8-31;1-13-10-15(21)2-3-16(13)18-17-14(11-22)12-23-19(17)25-20(24-18)28-9-6-26-4-7-27-8-5-26/h5-6,15,17H,7-14,18H2,1-4H3;2-3,10,12H,4-9H2,1H3,(H,23,24,25)
• InChIKey: AGPWDISKIBPVJT-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 154.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.22
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 157108952) is 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cc1cc(F)ccc1-c1nc(SCCN2CCOCC2)nc2[nH]cc(C#N)c12.Cc1cc(F)ccc1-c1nc(SCCN2CCOCC2)nc2c1c(C#N)cn2COCC[Si](C)(C)C.

What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is AGPWDISKIBPVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O2SSi.C20H20FN5OS/c1-19-15-21(27)5-6-22(19)24-23-20(16-28)17-32(18-34-12-14-36(2,3)4)25(23)30-26(29-24)35-13-9-31-7-10-33-11-8-31;1-13-10-15(21)2-3-16(13)18-17-14(11-22)12-23-19(17)25-20(24-18)28-9-6-26-4-7-27-8-5-26/h5-6,15,17H,7-14,18H2,1-4H3;2-3,10,12H,4-9H2,1H3,(H,23,24,25).

What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 925.22 g/mol, XLogP of 8.52, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-(4-fluoro-2-methylphenyl)-2-(2-morpholin-4-ylethylsulfanyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 157108952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).