6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one

C36H34FN7O4 — CID 86686840

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cn5ccnc5c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3CO)ncc2c1
InChIInChI=1S/C36H34FN7O4/c1-36(2,3)24-17-23-19-39-44(35(47)31(23)28(37)18-24)30-6-4-5-26(27(30)21-45)29-20-43-12-11-38-33(43)32(41-29)40-25-9-7-22(8-10-25)34(46)42-13-15-48-16-14-42/h4-12,17-20,45H,13-16,21H2,1-3H3,(H,40,41)
InChIKeyRAWHIZVNVVJISL-UHFFFAOYSA-N
MW647.71 g/mol
LogP5.24
Rot. Bonds6

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one (PubChem CID 86686840) has the molecular formula C36H34FN7O4 and a molecular weight of 647.71 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one
PubChem CID86686840
Molecular FormulaC36H34FN7O4
Molecular Weight647.71 g/mol
Exact Mass647.27
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cn5ccnc5c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3CO)ncc2c1
InChIInChI=1S/C36H34FN7O4/c1-36(2,3)24-17-23-19-39-44(35(47)31(23)28(37)18-24)30-6-4-5-26(27(30)21-45)29-20-43-12-11-38-33(43)32(41-29)40-25-9-7-22(8-10-25)34(46)42-13-15-48-16-14-42/h4-12,17-20,45H,13-16,21H2,1-3H3,(H,40,41)
InChIKeyRAWHIZVNVVJISL-UHFFFAOYSA-N
XLogP5.24
TPSA126.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.71
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one (CID 86686840) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cn5ccnc5c(Nc5ccc(C(=O)N6CCOCC6)cc5)n4)c3CO)ncc2c1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one?
The InChIKey is RAWHIZVNVVJISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN7O4/c1-36(2,3)24-17-23-19-39-44(35(47)31(23)28(37)18-24)30-6-4-5-26(27(30)21-45)29-20-43-12-11-38-33(43)32(41-29)40-25-9-7-22(8-10-25)34(46)42-13-15-48-16-14-42/h4-12,17-20,45H,13-16,21H2,1-3H3,(H,40,41).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one has a molecular weight of 647.71 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 86686840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).