3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide

C19H18N6O2S2 — CID 71139486

IUPAC3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(C#N)cc3)ncn2)c1
InChIInChI=1S/C19H18N6O2S2/c1-21-29(26,27)15-7-8-17(28-2)16(9-15)25-19-10-18(22-12-23-19)24-14-5-3-13(11-20)4-6-14/h3-10,12,21H,1-2H3,(H2,22,23,24,25)
InChIKeyYLQUZGDOLIQJBC-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.47
Rot. Bonds7

About 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide

3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide (PubChem CID 71139486) has the molecular formula C19H18N6O2S2 and a molecular weight of 426.53 g/mol. Its IUPAC name is 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide
PubChem CID71139486
Molecular FormulaC19H18N6O2S2
Molecular Weight426.53 g/mol
Exact Mass426.09
IUPAC Name3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(C#N)cc3)ncn2)c1
InChIInChI=1S/C19H18N6O2S2/c1-21-29(26,27)15-7-8-17(28-2)16(9-15)25-19-10-18(22-12-23-19)24-14-5-3-13(11-20)4-6-14/h3-10,12,21H,1-2H3,(H2,22,23,24,25)
InChIKeyYLQUZGDOLIQJBC-UHFFFAOYSA-N
XLogP3.47
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide (CID 71139486) is 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide is CNS(=O)(=O)c1ccc(SC)c(Nc2cc(Nc3ccc(C#N)cc3)ncn2)c1.
What is the InChIKey of 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide?
The InChIKey is YLQUZGDOLIQJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S2/c1-21-29(26,27)15-7-8-17(28-2)16(9-15)25-19-10-18(22-12-23-19)24-14-5-3-13(11-20)4-6-14/h3-10,12,21H,1-2H3,(H2,22,23,24,25).
What are the key properties of 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide?
3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide has a molecular weight of 426.53 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]-N-methyl-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 71139486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).