2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine

C21H14F4N6O — CID 90312726

IUPAC2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine
SMILESNc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3Oc3nccc(N)n3)cc2F)cn1
InChIInChI=1S/C21H14F4N6O/c22-15-7-11(1-3-14(15)16-9-30-19(27)10-29-16)13-4-2-12(21(23,24)25)8-17(13)32-20-28-6-5-18(26)31-20/h1-10H,(H2,27,30)(H2,26,28,31)
InChIKeyMKRYWLQCEDPDBH-UHFFFAOYSA-N
MW442.38 g/mol
LogP4.72
Rot. Bonds4

About 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine

2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine (PubChem CID 90312726) has the molecular formula C21H14F4N6O and a molecular weight of 442.38 g/mol. Its IUPAC name is 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine
PubChem CID90312726
Molecular FormulaC21H14F4N6O
Molecular Weight442.38 g/mol
Exact Mass442.12
IUPAC Name2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine
SMILESNc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3Oc3nccc(N)n3)cc2F)cn1
InChIInChI=1S/C21H14F4N6O/c22-15-7-11(1-3-14(15)16-9-30-19(27)10-29-16)13-4-2-12(21(23,24)25)8-17(13)32-20-28-6-5-18(26)31-20/h1-10H,(H2,27,30)(H2,26,28,31)
InChIKeyMKRYWLQCEDPDBH-UHFFFAOYSA-N
XLogP4.72
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine?
The IUPAC name of 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine (CID 90312726) is 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine?
The canonical SMILES for 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine is Nc1cnc(-c2ccc(-c3ccc(C(F)(F)F)cc3Oc3nccc(N)n3)cc2F)cn1.
What is the InChIKey of 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine?
The InChIKey is MKRYWLQCEDPDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N6O/c22-15-7-11(1-3-14(15)16-9-30-19(27)10-29-16)13-4-2-12(21(23,24)25)8-17(13)32-20-28-6-5-18(26)31-20/h1-10H,(H2,27,30)(H2,26,28,31).
What are the key properties of 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine?
2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine has a molecular weight of 442.38 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine is sourced from PubChem (CID 90312726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).