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

C28H30N6O2S2 — CID 10187417

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

5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile (PubChem CID 10187417) has the molecular formula C28H30N6O2S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is 5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile
• PubChem CID: 10187417
• Molecular Formula: C28H30N6O2S2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.19
• IUPAC Name: 5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile
• SMILES: COCCNCCCOc1cccc(Nc2ncc(C)c(-c3sc(SC)c(C#N)c3-c3cccnc3)n2)c1
• InChI: InChI=1S/C28H30N6O2S2/c1-19-17-32-28(33-21-8-4-9-22(15-21)36-13-6-11-30-12-14-35-2)34-25(19)26-24(20-7-5-10-31-18-20)23(16-29)27(37-3)38-26/h4-5,7-10,15,17-18,30H,6,11-14H2,1-3H3,(H,32,33,34)
• InChIKey: OOCZYTIJBVDJRJ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 104.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(2-methoxyethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile?

The IUPAC name of 5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile (CID 10187417) is 5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile.

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

The canonical SMILES for 5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile is COCCNCCCOc1cccc(Nc2ncc(C)c(-c3sc(SC)c(C#N)c3-c3cccnc3)n2)c1.

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

The InChIKey is OOCZYTIJBVDJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S2/c1-19-17-32-28(33-21-8-4-9-22(15-21)36-13-6-11-30-12-14-35-2)34-25(19)26-24(20-7-5-10-31-18-20)23(16-29)27(37-3)38-26/h4-5,7-10,15,17-18,30H,6,11-14H2,1-3H3,(H,32,33,34).

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

5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile has a molecular weight of 546.72 g/mol, XLogP of 5.92, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile is sourced from PubChem (CID 10187417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).