6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

C21H19F3N6 — CID 10173156

IUPAC6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESCc1nc(-c2ccccc2C(F)(F)F)nc(NCCNc2ccc(C#N)cn2)c1C
InChIInChI=1S/C21H19F3N6/c1-13-14(2)29-20(16-5-3-4-6-17(16)21(22,23)24)30-19(13)27-10-9-26-18-8-7-15(11-25)12-28-18/h3-8,12H,9-10H2,1-2H3,(H,26,28)(H,27,29,30)
InChIKeyCNAWDXBBPZABKF-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.57
Rot. Bonds6

About 6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 10173156) has the molecular formula C21H19F3N6 and a molecular weight of 412.42 g/mol. Its IUPAC name is 6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID10173156
Molecular FormulaC21H19F3N6
Molecular Weight412.42 g/mol
Exact Mass412.16
IUPAC Name6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESCc1nc(-c2ccccc2C(F)(F)F)nc(NCCNc2ccc(C#N)cn2)c1C
InChIInChI=1S/C21H19F3N6/c1-13-14(2)29-20(16-5-3-4-6-17(16)21(22,23)24)30-19(13)27-10-9-26-18-8-7-15(11-25)12-28-18/h3-8,12H,9-10H2,1-2H3,(H,26,28)(H,27,29,30)
InChIKeyCNAWDXBBPZABKF-UHFFFAOYSA-N
XLogP4.57
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.57
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-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 10173156) is 6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is Cc1nc(-c2ccccc2C(F)(F)F)nc(NCCNc2ccc(C#N)cn2)c1C.
What is the InChIKey of 6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is CNAWDXBBPZABKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6/c1-13-14(2)29-20(16-5-3-4-6-17(16)21(22,23)24)30-19(13)27-10-9-26-18-8-7-15(11-25)12-28-18/h3-8,12H,9-10H2,1-2H3,(H,26,28)(H,27,29,30).
What are the key properties of 6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 412.42 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 10173156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).