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

C35H36N8O2S2 — CID 23544469

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

4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (PubChem CID 23544469) has the molecular formula C35H36N8O2S2 and a molecular weight of 664.86 g/mol. Its IUPAC name is 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
• PubChem CID: 23544469
• Molecular Formula: C35H36N8O2S2
• Molecular Weight: 664.86 g/mol
• Exact Mass: 664.24
• IUPAC Name: 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
• SMILES: COc1cncc(-c2c(-c3ccnc(Nc4cccc(OCCCN5CCN(Cc6ccncc6)CC5)c4)n3)sc(SC)c2C#N)c1
• InChI: InChI=1S/C35H36N8O2S2/c1-44-29-19-26(22-38-23-29)32-30(21-36)34(46-2)47-33(32)31-9-12-39-35(41-31)40-27-5-3-6-28(20-27)45-18-4-13-42-14-16-43(17-15-42)24-25-7-10-37-11-8-25/h3,5-12,19-20,22-23H,4,13-18,24H2,1-2H3,(H,39,40,41)
• InChIKey: GJSCHPIRPQIIQK-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 112.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.86
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?

The IUPAC name of 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (CID 23544469) is 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.

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

The canonical SMILES for 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is COc1cncc(-c2c(-c3ccnc(Nc4cccc(OCCCN5CCN(Cc6ccncc6)CC5)c4)n3)sc(SC)c2C#N)c1.

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

The InChIKey is GJSCHPIRPQIIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O2S2/c1-44-29-19-26(22-38-23-29)32-30(21-36)34(46-2)47-33(32)31-9-12-39-35(41-31)40-27-5-3-6-28(20-27)45-18-4-13-42-14-16-43(17-15-42)24-25-7-10-37-11-8-25/h3,5-12,19-20,22-23H,4,13-18,24H2,1-2H3,(H,39,40,41).

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

4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile has a molecular weight of 664.86 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-methoxy-3-pyridinyl)-2-methylsulfanyl-5-[2-[3-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 23544469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).