5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile

C22H17N5OS2 — CID 23544538

IUPAC5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile
SMILESCSc1sc(-c2nc(Nc3cccc(O)c3)ncc2C)c(-c2cccnc2)c1C#N
InChIInChI=1S/C22H17N5OS2/c1-13-11-25-22(26-15-6-3-7-16(28)9-15)27-19(13)20-18(14-5-4-8-24-12-14)17(10-23)21(29-2)30-20/h3-9,11-12,28H,1-2H3,(H,25,26,27)
InChIKeyUEJXWOBLIPNDCB-UHFFFAOYSA-N
MW431.55 g/mol
LogP5.62
Rot. Bonds5

About 5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile

5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile (PubChem CID 23544538) has the molecular formula C22H17N5OS2 and a molecular weight of 431.55 g/mol. Its IUPAC name is 5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile
PubChem CID23544538
Molecular FormulaC22H17N5OS2
Molecular Weight431.55 g/mol
Exact Mass431.09
IUPAC Name5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile
SMILESCSc1sc(-c2nc(Nc3cccc(O)c3)ncc2C)c(-c2cccnc2)c1C#N
InChIInChI=1S/C22H17N5OS2/c1-13-11-25-22(26-15-6-3-7-16(28)9-15)27-19(13)20-18(14-5-4-8-24-12-14)17(10-23)21(29-2)30-20/h3-9,11-12,28H,1-2H3,(H,25,26,27)
InChIKeyUEJXWOBLIPNDCB-UHFFFAOYSA-N
XLogP5.62
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane
CID 142179976
N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide
CID 23544551
5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile
CID 23544457
2-anilino-4-(3-hydroxyphenyl)-6-phenylpyrimidine-5-carbonitrile
CID 166629697
5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile
CID 10300194
2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 23544443
5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 10282225
5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 10203204
N-(2,6-dimethylphenyl)-4-[(5-methyl-4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 72724706
5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 162093759
5-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane;methanamine
CID 142179969
3-[[5-(4-methylphenyl)pyrimidin-2-yl]amino]phenol
CID 58542289

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile?
The IUPAC name of 5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile (CID 23544538) is 5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile.
What is the SMILES notation for 5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile?
The canonical SMILES for 5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile is CSc1sc(-c2nc(Nc3cccc(O)c3)ncc2C)c(-c2cccnc2)c1C#N.
What is the InChIKey of 5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile?
The InChIKey is UEJXWOBLIPNDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS2/c1-13-11-25-22(26-15-6-3-7-16(28)9-15)27-19(13)20-18(14-5-4-8-24-12-14)17(10-23)21(29-2)30-20/h3-9,11-12,28H,1-2H3,(H,25,26,27).
What are the key properties of 5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile?
5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile has a molecular weight of 431.55 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile is sourced from PubChem (CID 23544538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).