[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate

C39H40FN7O3 — CID 86686842

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cn3ccnc3c(Nc3ccc(C4CCN(C)CC4)cc3)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C39H40FN7O3/c1-24(48)50-23-31-30(7-6-8-34(31)47-38(49)35-27(21-42-47)19-28(20-32(35)40)39(2,3)4)33-22-46-18-15-41-37(46)36(44-33)43-29-11-9-25(10-12-29)26-13-16-45(5)17-14-26/h6-12,15,18-22,26H,13-14,16-17,23H2,1-5H3,(H,43,44)
InChIKeyNWWZKUBXUSELGV-UHFFFAOYSA-N
MW673.79 g/mol
LogP7.15
Rot. Bonds7

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate (PubChem CID 86686842) has the molecular formula C39H40FN7O3 and a molecular weight of 673.79 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate
PubChem CID86686842
Molecular FormulaC39H40FN7O3
Molecular Weight673.79 g/mol
Exact Mass673.32
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cn3ccnc3c(Nc3ccc(C4CCN(C)CC4)cc3)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C39H40FN7O3/c1-24(48)50-23-31-30(7-6-8-34(31)47-38(49)35-27(21-42-47)19-28(20-32(35)40)39(2,3)4)33-22-46-18-15-41-37(46)36(44-33)43-29-11-9-25(10-12-29)26-13-16-45(5)17-14-26/h6-12,15,18-22,26H,13-14,16-17,23H2,1-5H3,(H,43,44)
InChIKeyNWWZKUBXUSELGV-UHFFFAOYSA-N
XLogP7.15
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.79
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate (CID 86686842) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cn3ccnc3c(Nc3ccc(C4CCN(C)CC4)cc3)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate?
The InChIKey is NWWZKUBXUSELGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40FN7O3/c1-24(48)50-23-31-30(7-6-8-34(31)47-38(49)35-27(21-42-47)19-28(20-32(35)40)39(2,3)4)33-22-46-18-15-41-37(46)36(44-33)43-29-11-9-25(10-12-29)26-13-16-45(5)17-14-26/h6-12,15,18-22,26H,13-14,16-17,23H2,1-5H3,(H,43,44).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate has a molecular weight of 673.79 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(1-methylpiperidin-4-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate is sourced from PubChem (CID 86686842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).