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

C28H25FN6O3 — CID 118102267

IUPAC3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CC(O)C5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C28H25FN6O3/c1-16-32-13-17(14-33-16)15-37-23-10-20(29)11-24(12-23)38-22-4-2-18(3-5-22)25-26-27(30)31-6-7-35(26)28(34-25)19-8-21(36)9-19/h2-7,10-14,19,21,36H,8-9,15H2,1H3,(H2,30,31)
InChIKeyVGNLRWIKIWVWNZ-UHFFFAOYSA-N
MW512.55 g/mol
LogP4.83
Rot. Bonds7

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

3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol (PubChem CID 118102267) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is 3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol
PubChem CID118102267
Molecular FormulaC28H25FN6O3
Molecular Weight512.55 g/mol
Exact Mass512.20
IUPAC Name3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CC(O)C5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C28H25FN6O3/c1-16-32-13-17(14-33-16)15-37-23-10-20(29)11-24(12-23)38-22-4-2-18(3-5-22)25-26-27(30)31-6-7-35(26)28(34-25)19-8-21(36)9-19/h2-7,10-14,19,21,36H,8-9,15H2,1H3,(H2,30,31)
InChIKeyVGNLRWIKIWVWNZ-UHFFFAOYSA-N
XLogP4.83
TPSA120.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol?
The IUPAC name of 3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol (CID 118102267) is 3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CC(O)C5)n5ccnc(N)c45)cc3)c2)cn1.
What is the InChIKey of 3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol?
The InChIKey is VGNLRWIKIWVWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3/c1-16-32-13-17(14-33-16)15-37-23-10-20(29)11-24(12-23)38-22-4-2-18(3-5-22)25-26-27(30)31-6-7-35(26)28(34-25)19-8-21(36)9-19/h2-7,10-14,19,21,36H,8-9,15H2,1H3,(H2,30,31).
What are the key properties of 3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol?
3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol has a molecular weight of 512.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol is sourced from PubChem (CID 118102267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).