4-[[4-[2,6-dimethyl-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile

C33H36N4O6 — CID 58560584

About 4-[[4-[2,6-dimethyl-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2,6-dimethyl-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 58560584) has the molecular formula C33H36N4O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is 4-[[4-[2,6-dimethyl-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-[2,6-dimethyl-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile
• PubChem CID: 58560584
• Molecular Formula: C33H36N4O6
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.26
• IUPAC Name: 4-[[4-[2,6-dimethyl-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile
• SMILES: C#CCOCCOCCOCCOCCOCC#Cc1cc(C)c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1
• InChI: InChI=1S/C33H36N4O6/c1-4-13-38-15-17-40-19-21-42-22-20-41-18-16-39-14-5-6-29-23-26(2)32(27(3)24-29)43-31-11-12-35-33(37-31)36-30-9-7-28(25-34)8-10-30/h1,7-12,23-24H,13-22H2,2-3H3,(H,35,36,37)
• InChIKey: JZXOISMXIFOQHU-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 116.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,6-dimethyl-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[4-[2,6-dimethyl-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile (CID 58560584) is 4-[[4-[2,6-dimethyl-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[4-[2,6-dimethyl-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[4-[2,6-dimethyl-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile is C#CCOCCOCCOCCOCCOCC#Cc1cc(C)c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1.

What is the InChIKey of 4-[[4-[2,6-dimethyl-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile?

The InChIKey is JZXOISMXIFOQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O6/c1-4-13-38-15-17-40-19-21-42-22-20-41-18-16-39-14-5-6-29-23-26(2)32(27(3)24-29)43-31-11-12-35-33(37-31)36-30-9-7-28(25-34)8-10-30/h1,7-12,23-24H,13-22H2,2-3H3,(H,35,36,37).

What are the key properties of 4-[[4-[2,6-dimethyl-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile?

4-[[4-[2,6-dimethyl-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 584.67 g/mol, XLogP of 4.57, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2,6-dimethyl-4-[3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenoxy]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 58560584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).