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

C20H25F3N8O — CID 150527482

IUPAC5-[[4-[3-(2-morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNCCN3CCOCC3)n2)cn1
InChIInChI=1S/C20H25F3N8O/c21-20(22,23)17-14-28-19(29-16-3-2-15(12-24)27-13-16)30-18(17)26-5-1-4-25-6-7-31-8-10-32-11-9-31/h2-3,13-14,25H,1,4-11H2,(H2,26,28,29,30)
InChIKeyIDCWKROOQFCIGR-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.23
Rot. Bonds10

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

5-[[4-[3-(2-morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 150527482) has the molecular formula C20H25F3N8O and a molecular weight of 450.47 g/mol. Its IUPAC name is 5-[[4-[3-(2-morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[3-(2-morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID150527482
Molecular FormulaC20H25F3N8O
Molecular Weight450.47 g/mol
Exact Mass450.21
IUPAC Name5-[[4-[3-(2-morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNCCN3CCOCC3)n2)cn1
InChIInChI=1S/C20H25F3N8O/c21-20(22,23)17-14-28-19(29-16-3-2-15(12-24)27-13-16)30-18(17)26-5-1-4-25-6-7-31-8-10-32-11-9-31/h2-3,13-14,25H,1,4-11H2,(H2,26,28,29,30)
InChIKeyIDCWKROOQFCIGR-UHFFFAOYSA-N
XLogP2.23
TPSA111.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.23
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-morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[3-(2-morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 150527482) is 5-[[4-[3-(2-morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[3-(2-morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[3-(2-morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNCCN3CCOCC3)n2)cn1.
What is the InChIKey of 5-[[4-[3-(2-morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is IDCWKROOQFCIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N8O/c21-20(22,23)17-14-28-19(29-16-3-2-15(12-24)27-13-16)30-18(17)26-5-1-4-25-6-7-31-8-10-32-11-9-31/h2-3,13-14,25H,1,4-11H2,(H2,26,28,29,30).
What are the key properties of 5-[[4-[3-(2-morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-[3-(2-morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 450.47 g/mol, XLogP of 2.23, 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-morpholin-4-ylethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 150527482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).