4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile

C23H21N5S — CID 143328505

IUPAC4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Sc2nc(Nc3ccc(C#N)cc3)nc3c2ccn3C)c(C)c1
InChIInChI=1S/C23H21N5S/c1-14-11-15(2)20(16(3)12-14)29-22-19-9-10-28(4)21(19)26-23(27-22)25-18-7-5-17(13-24)6-8-18/h5-12H,1-4H3,(H,25,26,27)
InChIKeyWZRVEBCFPIQXMK-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.66
Rot. Bonds4

About 4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile

4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 143328505) has the molecular formula C23H21N5S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
PubChem CID143328505
Molecular FormulaC23H21N5S
Molecular Weight399.52 g/mol
Exact Mass399.15
IUPAC Name4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Sc2nc(Nc3ccc(C#N)cc3)nc3c2ccn3C)c(C)c1
InChIInChI=1S/C23H21N5S/c1-14-11-15(2)20(16(3)12-14)29-22-19-9-10-28(4)21(19)26-23(27-22)25-18-7-5-17(13-24)6-8-18/h5-12H,1-4H3,(H,25,26,27)
InChIKeyWZRVEBCFPIQXMK-UHFFFAOYSA-N
XLogP5.66
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile (CID 143328505) is 4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(C)c(Sc2nc(Nc3ccc(C#N)cc3)nc3c2ccn3C)c(C)c1.
What is the InChIKey of 4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is WZRVEBCFPIQXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5S/c1-14-11-15(2)20(16(3)12-14)29-22-19-9-10-28(4)21(19)26-23(27-22)25-18-7-5-17(13-24)6-8-18/h5-12H,1-4H3,(H,25,26,27).
What are the key properties of 4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 399.52 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-methyl-4-(2,4,6-trimethylphenyl)sulfanylpyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 143328505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).