5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane

C31H40N6OS2 — CID 142179976

About 5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane

5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane (PubChem CID 142179976) has the molecular formula C31H40N6OS2 and a molecular weight of 576.84 g/mol. Its IUPAC name is 5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane.

Molecular Properties

• Compound Name: 5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane
• PubChem CID: 142179976
• Molecular Formula: C31H40N6OS2
• Molecular Weight: 576.84 g/mol
• Exact Mass: 576.27
• IUPAC Name: 5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane
• SMILES: CC.CC.CSc1sc(-c2nc(Nc3cccc(OCCCN(C)C)c3)ncc2C)c(-c2cccnc2)c1C#N
• InChI: InChI=1S/C27H28N6OS2.2C2H6/c1-18-16-30-27(31-20-9-5-10-21(14-20)34-13-7-12-33(2)3)32-24(18)25-23(19-8-6-11-29-17-19)22(15-28)26(35-4)36-25;2*1-2/h5-6,8-11,14,16-17H,7,12-13H2,1-4H3,(H,30,31,32);2*1-2H3
• InChIKey: DNSJRPIKACBFOW-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 86.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.84
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane?

The IUPAC name of 5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane (CID 142179976) is 5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane.

What is the SMILES notation for 5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane?

The canonical SMILES for 5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane is CC.CC.CSc1sc(-c2nc(Nc3cccc(OCCCN(C)C)c3)ncc2C)c(-c2cccnc2)c1C#N.

What is the InChIKey of 5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane?

The InChIKey is DNSJRPIKACBFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS2.2C2H6/c1-18-16-30-27(31-20-9-5-10-21(14-20)34-13-7-12-33(2)3)32-24(18)25-23(19-8-6-11-29-17-19)22(15-28)26(35-4)36-25;2*1-2/h5-6,8-11,14,16-17H,7,12-13H2,1-4H3,(H,30,31,32);2*1-2H3.

What are the key properties of 5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane?

5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane has a molecular weight of 576.84 g/mol, XLogP of 8.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane is sourced from PubChem (CID 142179976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).