1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine

C28H25FN6O3 — CID 118102249

IUPAC1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5(C)COC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C28H25FN6O3/c1-17-32-12-18(13-33-17)14-37-22-9-20(29)10-23(11-22)38-21-5-3-19(4-6-21)24-25-26(30)31-7-8-35(25)27(34-24)28(2)15-36-16-28/h3-13H,14-16H2,1-2H3,(H2,30,31)
InChIKeyQUNNZBPCWZKTSX-UHFFFAOYSA-N
MW512.55 g/mol
LogP4.88
Rot. Bonds7

About 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine

1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 118102249) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine
PubChem CID118102249
Molecular FormulaC28H25FN6O3
Molecular Weight512.55 g/mol
Exact Mass512.20
IUPAC Name1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5(C)COC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C28H25FN6O3/c1-17-32-12-18(13-33-17)14-37-22-9-20(29)10-23(11-22)38-21-5-3-19(4-6-21)24-25-26(30)31-7-8-35(25)27(34-24)28(2)15-36-16-28/h3-13H,14-16H2,1-2H3,(H2,30,31)
InChIKeyQUNNZBPCWZKTSX-UHFFFAOYSA-N
XLogP4.88
TPSA109.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine (CID 118102249) is 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5(C)COC5)n5ccnc(N)c45)cc3)c2)cn1.
What is the InChIKey of 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is QUNNZBPCWZKTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3/c1-17-32-12-18(13-33-17)14-37-22-9-20(29)10-23(11-22)38-21-5-3-19(4-6-21)24-25-26(30)31-7-8-35(25)27(34-24)28(2)15-36-16-28/h3-13H,14-16H2,1-2H3,(H2,30,31).
What are the key properties of 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine?
1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 512.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-methyloxetan-3-yl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 118102249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).