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

C29H27FN6O3 — CID 118102270

IUPAC1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CCOCC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C29H27FN6O3/c1-18-33-15-19(16-34-18)17-38-24-12-22(30)13-25(14-24)39-23-4-2-20(3-5-23)26-27-28(31)32-8-9-36(27)29(35-26)21-6-10-37-11-7-21/h2-5,8-9,12-16,21H,6-7,10-11,17H2,1H3,(H2,31,32)
InChIKeyFXEONJCEJOYZHA-UHFFFAOYSA-N
MW526.57 g/mol
LogP5.48
Rot. Bonds7

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

1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 118102270) has the molecular formula C29H27FN6O3 and a molecular weight of 526.57 g/mol. Its IUPAC name is 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine
PubChem CID118102270
Molecular FormulaC29H27FN6O3
Molecular Weight526.57 g/mol
Exact Mass526.21
IUPAC Name1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CCOCC5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C29H27FN6O3/c1-18-33-15-19(16-34-18)17-38-24-12-22(30)13-25(14-24)39-23-4-2-20(3-5-23)26-27-28(31)32-8-9-36(27)29(35-26)21-6-10-37-11-7-21/h2-5,8-9,12-16,21H,6-7,10-11,17H2,1H3,(H2,31,32)
InChIKeyFXEONJCEJOYZHA-UHFFFAOYSA-N
XLogP5.48
TPSA109.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 55.48
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-(oxan-4-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-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine (CID 118102270) is 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(oxan-4-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-(oxan-4-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-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CCOCC5)n5ccnc(N)c45)cc3)c2)cn1.
What is the InChIKey of 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is FXEONJCEJOYZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O3/c1-18-33-15-19(16-34-18)17-38-24-12-22(30)13-25(14-24)39-23-4-2-20(3-5-23)26-27-28(31)32-8-9-36(27)29(35-26)21-6-10-37-11-7-21/h2-5,8-9,12-16,21H,6-7,10-11,17H2,1H3,(H2,31,32).
What are the key properties of 1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine?
1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 526.57 g/mol, XLogP of 5.48, 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-(oxan-4-yl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 118102270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).