6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

C25H19F3N6 — CID 10127664

IUPAC6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2cc(-c3ccccc3)nc(-c3ccccc3C(F)(F)F)n2)nc1
InChIInChI=1S/C25H19F3N6/c26-25(27,28)20-9-5-4-8-19(20)24-33-21(18-6-2-1-3-7-18)14-23(34-24)31-13-12-30-22-11-10-17(15-29)16-32-22/h1-11,14,16H,12-13H2,(H,30,32)(H,31,33,34)
InChIKeyJZMJDJIYHJHRJU-UHFFFAOYSA-N
MW460.46 g/mol
LogP5.62
Rot. Bonds7

About 6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 10127664) has the molecular formula C25H19F3N6 and a molecular weight of 460.46 g/mol. Its IUPAC name is 6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID10127664
Molecular FormulaC25H19F3N6
Molecular Weight460.46 g/mol
Exact Mass460.16
IUPAC Name6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2cc(-c3ccccc3)nc(-c3ccccc3C(F)(F)F)n2)nc1
InChIInChI=1S/C25H19F3N6/c26-25(27,28)20-9-5-4-8-19(20)24-33-21(18-6-2-1-3-7-18)14-23(34-24)31-13-12-30-22-11-10-17(15-29)16-32-22/h1-11,14,16H,12-13H2,(H,30,32)(H,31,33,34)
InChIKeyJZMJDJIYHJHRJU-UHFFFAOYSA-N
XLogP5.62
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 10127664) is 6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNc2cc(-c3ccccc3)nc(-c3ccccc3C(F)(F)F)n2)nc1.
What is the InChIKey of 6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is JZMJDJIYHJHRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6/c26-25(27,28)20-9-5-4-8-19(20)24-33-21(18-6-2-1-3-7-18)14-23(34-24)31-13-12-30-22-11-10-17(15-29)16-32-22/h1-11,14,16H,12-13H2,(H,30,32)(H,31,33,34).
What are the key properties of 6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 460.46 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[6-phenyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 10127664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).