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OIEZAFBFEOTVLX-UHFFFAOYSA-N

C21H18F3N9O2 — CID 71570270

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(6-morpholin-4-yl-3-pyridinyl)-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]methyl]pyrimidin-2-amine
SMILESFC(F)(F)c1nc(-c2cnc(CNc3nccc(-c4ccc(N5CCOCC5)nc4)n3)nc2)no1
InChIInChI=1S/C21H18F3N9O2/c22-21(23,24)19-31-18(32-35-19)14-10-26-16(27-11-14)12-29-20-25-4-3-15(30-20)13-1-2-17(28-9-13)33-5-7-34-8-6-33/h1-4,9-11H,5-8,12H2,(H,25,29,30)
InChIKeyOIEZAFBFEOTVLX-UHFFFAOYSA-N
MW485.43 g/mol
LogP2.85
Rot. Bonds6

About OIEZAFBFEOTVLX-UHFFFAOYSA-N

OIEZAFBFEOTVLX-UHFFFAOYSA-N (PubChem CID 71570270) has the molecular formula C21H18F3N9O2 and a molecular weight of 485.43 g/mol. Its IUPAC name is 4-(6-morpholin-4-yl-3-pyridinyl)-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameOIEZAFBFEOTVLX-UHFFFAOYSA-N
PubChem CID71570270
Molecular FormulaC21H18F3N9O2
Molecular Weight485.43 g/mol
Exact Mass485.15
IUPAC Name4-(6-morpholin-4-yl-3-pyridinyl)-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]methyl]pyrimidin-2-amine
SMILESFC(F)(F)c1nc(-c2cnc(CNc3nccc(-c4ccc(N5CCOCC5)nc4)n3)nc2)no1
InChIInChI=1S/C21H18F3N9O2/c22-21(23,24)19-31-18(32-35-19)14-10-26-16(27-11-14)12-29-20-25-4-3-15(30-20)13-1-2-17(28-9-13)33-5-7-34-8-6-33/h1-4,9-11H,5-8,12H2,(H,25,29,30)
InChIKeyOIEZAFBFEOTVLX-UHFFFAOYSA-N
XLogP2.85
TPSA127.87 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of OIEZAFBFEOTVLX-UHFFFAOYSA-N?
The IUPAC name of OIEZAFBFEOTVLX-UHFFFAOYSA-N (CID 71570270) is 4-(6-morpholin-4-yl-3-pyridinyl)-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for OIEZAFBFEOTVLX-UHFFFAOYSA-N?
The canonical SMILES for OIEZAFBFEOTVLX-UHFFFAOYSA-N is FC(F)(F)c1nc(-c2cnc(CNc3nccc(-c4ccc(N5CCOCC5)nc4)n3)nc2)no1.
What is the InChIKey of OIEZAFBFEOTVLX-UHFFFAOYSA-N?
The InChIKey is OIEZAFBFEOTVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N9O2/c22-21(23,24)19-31-18(32-35-19)14-10-26-16(27-11-14)12-29-20-25-4-3-15(30-20)13-1-2-17(28-9-13)33-5-7-34-8-6-33/h1-4,9-11H,5-8,12H2,(H,25,29,30).
What are the key properties of OIEZAFBFEOTVLX-UHFFFAOYSA-N?
OIEZAFBFEOTVLX-UHFFFAOYSA-N has a molecular weight of 485.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for OIEZAFBFEOTVLX-UHFFFAOYSA-N is sourced from PubChem (CID 71570270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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