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

C29H27FN6O4 — CID 118102290

IUPAC3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(hydroxymethyl)cyclobutan-1-ol
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CC(O)(CO)C5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C29H27FN6O4/c1-17-33-13-18(14-34-17)15-39-23-8-21(30)9-24(10-23)40-22-4-2-19(3-5-22)25-26-27(31)32-6-7-36(26)28(35-25)20-11-29(38,12-20)16-37/h2-10,13-14,20,37-38H,11-12,15-16H2,1H3,(H2,31,32)
InChIKeyRZXJNXOAVHBFRG-UHFFFAOYSA-N
MW542.57 g/mol
LogP4.19
Rot. Bonds8

About 3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(hydroxymethyl)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]-1-(hydroxymethyl)cyclobutan-1-ol (PubChem CID 118102290) has the molecular formula C29H27FN6O4 and a molecular weight of 542.57 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]-1-(hydroxymethyl)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]-1-(hydroxymethyl)cyclobutan-1-ol
PubChem CID118102290
Molecular FormulaC29H27FN6O4
Molecular Weight542.57 g/mol
Exact Mass542.21
IUPAC Name3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(hydroxymethyl)cyclobutan-1-ol
SMILESCc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CC(O)(CO)C5)n5ccnc(N)c45)cc3)c2)cn1
InChIInChI=1S/C29H27FN6O4/c1-17-33-13-18(14-34-17)15-39-23-8-21(30)9-24(10-23)40-22-4-2-19(3-5-22)25-26-27(31)32-6-7-36(26)28(35-25)20-11-29(38,12-20)16-37/h2-10,13-14,20,37-38H,11-12,15-16H2,1H3,(H2,31,32)
InChIKeyRZXJNXOAVHBFRG-UHFFFAOYSA-N
XLogP4.19
TPSA140.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(hydroxymethyl)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]-1-(hydroxymethyl)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]-1-(hydroxymethyl)cyclobutan-1-ol (CID 118102290) is 3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(hydroxymethyl)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]-1-(hydroxymethyl)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]-1-(hydroxymethyl)cyclobutan-1-ol is Cc1ncc(COc2cc(F)cc(Oc3ccc(-c4nc(C5CC(O)(CO)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]-1-(hydroxymethyl)cyclobutan-1-ol?
The InChIKey is RZXJNXOAVHBFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O4/c1-17-33-13-18(14-34-17)15-39-23-8-21(30)9-24(10-23)40-22-4-2-19(3-5-22)25-26-27(31)32-6-7-36(26)28(35-25)20-11-29(38,12-20)16-37/h2-10,13-14,20,37-38H,11-12,15-16H2,1H3,(H2,31,32).
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]-1-(hydroxymethyl)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]-1-(hydroxymethyl)cyclobutan-1-ol has a molecular weight of 542.57 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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]-1-(hydroxymethyl)cyclobutan-1-ol is sourced from PubChem (CID 118102290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).