3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide

C26H26FN5O4 — CID 169023581

IUPAC3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(Oc2ccc(-c3nc(C4CCC(CO)OC4)n4ccnc(N)c34)cc2)c1F
InChIInChI=1S/C26H26FN5O4/c1-29-26(34)19-3-2-4-20(21(19)27)36-17-8-5-15(6-9-17)22-23-24(28)30-11-12-32(23)25(31-22)16-7-10-18(13-33)35-14-16/h2-6,8-9,11-12,16,18,33H,7,10,13-14H2,1H3,(H2,28,30)(H,29,34)
InChIKeyJUQOUJZMZBFOEN-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.52
Rot. Bonds6

About 3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide

3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide (PubChem CID 169023581) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is 3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide
PubChem CID169023581
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Name3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(Oc2ccc(-c3nc(C4CCC(CO)OC4)n4ccnc(N)c34)cc2)c1F
InChIInChI=1S/C26H26FN5O4/c1-29-26(34)19-3-2-4-20(21(19)27)36-17-8-5-15(6-9-17)22-23-24(28)30-11-12-32(23)25(31-22)16-7-10-18(13-33)35-14-16/h2-6,8-9,11-12,16,18,33H,7,10,13-14H2,1H3,(H2,28,30)(H,29,34)
InChIKeyJUQOUJZMZBFOEN-UHFFFAOYSA-N
XLogP3.52
TPSA124.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide?
The IUPAC name of 3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide (CID 169023581) is 3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide is CNC(=O)c1cccc(Oc2ccc(-c3nc(C4CCC(CO)OC4)n4ccnc(N)c34)cc2)c1F.
What is the InChIKey of 3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide?
The InChIKey is JUQOUJZMZBFOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-29-26(34)19-3-2-4-20(21(19)27)36-17-8-5-15(6-9-17)22-23-24(28)30-11-12-32(23)25(31-22)16-7-10-18(13-33)35-14-16/h2-6,8-9,11-12,16,18,33H,7,10,13-14H2,1H3,(H2,28,30)(H,29,34).
What are the key properties of 3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide?
3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide has a molecular weight of 491.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 169023581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).