[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate

C35H34FN7O5 — CID 86686853

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)ncn2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C35H34FN7O5/c1-21(44)48-19-26-25(6-5-7-29(26)43-34(46)32-23(18-40-43)14-24(15-27(32)36)35(2,3)4)28-16-31(39-20-38-28)41-30-9-8-22(17-37-30)33(45)42-10-12-47-13-11-42/h5-9,14-18,20H,10-13,19H2,1-4H3,(H,37,38,39,41)
InChIKeyJREBWWOWUCGRJB-UHFFFAOYSA-N
MW651.70 g/mol
LogP4.95
Rot. Bonds7

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate (PubChem CID 86686853) has the molecular formula C35H34FN7O5 and a molecular weight of 651.70 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate
PubChem CID86686853
Molecular FormulaC35H34FN7O5
Molecular Weight651.70 g/mol
Exact Mass651.26
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)ncn2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O
InChIInChI=1S/C35H34FN7O5/c1-21(44)48-19-26-25(6-5-7-29(26)43-34(46)32-23(18-40-43)14-24(15-27(32)36)35(2,3)4)28-16-31(39-20-38-28)41-30-9-8-22(17-37-30)33(45)42-10-12-47-13-11-42/h5-9,14-18,20H,10-13,19H2,1-4H3,(H,37,38,39,41)
InChIKeyJREBWWOWUCGRJB-UHFFFAOYSA-N
XLogP4.95
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.70
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate (CID 86686853) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4CCOCC4)cn3)ncn2)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-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate?
The InChIKey is JREBWWOWUCGRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7O5/c1-21(44)48-19-26-25(6-5-7-29(26)43-34(46)32-23(18-40-43)14-24(15-27(32)36)35(2,3)4)28-16-31(39-20-38-28)41-30-9-8-22(17-37-30)33(45)42-10-12-47-13-11-42/h5-9,14-18,20H,10-13,19H2,1-4H3,(H,37,38,39,41).
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate has a molecular weight of 651.70 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[6-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl acetate is sourced from PubChem (CID 86686853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).