2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile

C25H24N6O2S2 — CID 86731147

IUPAC2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC(CSc5cc(C#N)ccn5)C4)ncnc32)cc1
InChIInChI=1S/C25H24N6O2S2/c1-17-3-5-21(6-4-17)35(32,33)31-10-8-22-24(28-16-29-25(22)31)30(2)20-11-19(12-20)15-34-23-13-18(14-26)7-9-27-23/h3-10,13,16,19-20H,11-12,15H2,1-2H3
InChIKeyLYLUMLBOZVRIAP-UHFFFAOYSA-N
MW504.64 g/mol
LogP4.25
Rot. Bonds7

About 2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile

2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile (PubChem CID 86731147) has the molecular formula C25H24N6O2S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile
PubChem CID86731147
Molecular FormulaC25H24N6O2S2
Molecular Weight504.64 g/mol
Exact Mass504.14
IUPAC Name2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC(CSc5cc(C#N)ccn5)C4)ncnc32)cc1
InChIInChI=1S/C25H24N6O2S2/c1-17-3-5-21(6-4-17)35(32,33)31-10-8-22-24(28-16-29-25(22)31)30(2)20-11-19(12-20)15-34-23-13-18(14-26)7-9-27-23/h3-10,13,16,19-20H,11-12,15H2,1-2H3
InChIKeyLYLUMLBOZVRIAP-UHFFFAOYSA-N
XLogP4.25
TPSA104.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile (CID 86731147) is 2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile is Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC(CSc5cc(C#N)ccn5)C4)ncnc32)cc1.
What is the InChIKey of 2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile?
The InChIKey is LYLUMLBOZVRIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S2/c1-17-3-5-21(6-4-17)35(32,33)31-10-8-22-24(28-16-29-25(22)31)30(2)20-11-19(12-20)15-34-23-13-18(14-26)7-9-27-23/h3-10,13,16,19-20H,11-12,15H2,1-2H3.
What are the key properties of 2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile?
2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile has a molecular weight of 504.64 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methylsulfanyl]pyridine-4-carbonitrile is sourced from PubChem (CID 86731147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).