5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C17H20F3N7O2S — CID 151445617

IUPAC5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCS(=O)(=O)CCNCCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIInChI=1S/C17H20F3N7O2S/c1-30(28,29)8-7-22-5-2-6-23-15-14(17(18,19)20)11-25-16(27-15)26-13-4-3-12(9-21)24-10-13/h3-4,10-11,22H,2,5-8H2,1H3,(H2,23,25,26,27)
InChIKeyPFKOOHUQHGNDAE-UHFFFAOYSA-N
MW443.46 g/mol
LogP1.94
Rot. Bonds10

About 5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile

5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 151445617) has the molecular formula C17H20F3N7O2S and a molecular weight of 443.46 g/mol. Its IUPAC name is 5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID151445617
Molecular FormulaC17H20F3N7O2S
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCS(=O)(=O)CCNCCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F
InChIInChI=1S/C17H20F3N7O2S/c1-30(28,29)8-7-22-5-2-6-23-15-14(17(18,19)20)11-25-16(27-15)26-13-4-3-12(9-21)24-10-13/h3-4,10-11,22H,2,5-8H2,1H3,(H2,23,25,26,27)
InChIKeyPFKOOHUQHGNDAE-UHFFFAOYSA-N
XLogP1.94
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 151445617) is 5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is CS(=O)(=O)CCNCCCNc1nc(Nc2ccc(C#N)nc2)ncc1C(F)(F)F.
What is the InChIKey of 5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is PFKOOHUQHGNDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N7O2S/c1-30(28,29)8-7-22-5-2-6-23-15-14(17(18,19)20)11-25-16(27-15)26-13-4-3-12(9-21)24-10-13/h3-4,10-11,22H,2,5-8H2,1H3,(H2,23,25,26,27).
What are the key properties of 5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 443.46 g/mol, XLogP of 1.94, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(2-methylsulfonylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 151445617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).