4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile

C29H31N7O2S2 — CID 23544471

About 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile

4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (PubChem CID 23544471) has the molecular formula C29H31N7O2S2 and a molecular weight of 573.75 g/mol. Its IUPAC name is 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
• PubChem CID: 23544471
• Molecular Formula: C29H31N7O2S2
• Molecular Weight: 573.75 g/mol
• Exact Mass: 573.20
• IUPAC Name: 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
• SMILES: COc1cncc(-c2c(-c3ccnc(Nc4cccc(OCCCN5CCNCC5)c4)n3)sc(SC)c2C#N)c1
• InChI: InChI=1S/C29H31N7O2S2/c1-37-23-15-20(18-32-19-23)26-24(17-30)28(39-2)40-27(26)25-7-8-33-29(35-25)34-21-5-3-6-22(16-21)38-14-4-11-36-12-9-31-10-13-36/h3,5-8,15-16,18-19,31H,4,9-14H2,1-2H3,(H,33,34,35)
• InChIKey: PIRPJWZEHXNOCM-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 108.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	573.75
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?

The IUPAC name of 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (CID 23544471) is 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.

What is the SMILES notation for 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?

The canonical SMILES for 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is COc1cncc(-c2c(-c3ccnc(Nc4cccc(OCCCN5CCNCC5)c4)n3)sc(SC)c2C#N)c1.

What is the InChIKey of 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?

The InChIKey is PIRPJWZEHXNOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2S2/c1-37-23-15-20(18-32-19-23)26-24(17-30)28(39-2)40-27(26)25-7-8-33-29(35-25)34-21-5-3-6-22(16-21)38-14-4-11-36-12-9-31-10-13-36/h3,5-8,15-16,18-19,31H,4,9-14H2,1-2H3,(H,33,34,35).

What are the key properties of 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?

4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile has a molecular weight of 573.75 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 23544471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).