3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile

C28H22ClFN6O — CID 11591603

About 3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile

3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile (PubChem CID 11591603) has the molecular formula C28H22ClFN6O and a molecular weight of 512.98 g/mol. Its IUPAC name is 3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile
• PubChem CID: 11591603
• Molecular Formula: C28H22ClFN6O
• Molecular Weight: 512.98 g/mol
• Exact Mass: 512.15
• IUPAC Name: 3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile
• SMILES: N#CCCNCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
• InChI: InChI=1S/C28H22ClFN6O/c29-26-15-24(10-11-27(26)37-18-20-4-1-5-22(30)14-20)36-28-21(16-33-19-34-28)8-9-23-6-2-7-25(35-23)17-32-13-3-12-31/h1-2,4-7,10-11,14-16,19,32H,3,13,17-18H2,(H,33,34,36)
• InChIKey: XHIHOTJXZKGOBN-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.98
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile?

The IUPAC name of 3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile (CID 11591603) is 3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile.

What is the SMILES notation for 3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile?

The canonical SMILES for 3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile is N#CCCNCc1cccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1.

What is the InChIKey of 3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile?

The InChIKey is XHIHOTJXZKGOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN6O/c29-26-15-24(10-11-27(26)37-18-20-4-1-5-22(30)14-20)36-28-21(16-33-19-34-28)8-9-23-6-2-7-25(35-23)17-32-13-3-12-31/h1-2,4-7,10-11,14-16,19,32H,3,13,17-18H2,(H,33,34,36).

What are the key properties of 3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile?

3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile has a molecular weight of 512.98 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethynyl]-2-pyridinyl]methylamino]propanenitrile is sourced from PubChem (CID 11591603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).