2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide

C21H17BrN6O3 — CID 169151515

IUPAC2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide
SMILESN#Cc1cnc(NC(=O)Cn2nc(OC3CC4(CC4)C3)c3cc(Br)ccc3c2=O)nc1
InChIInChI=1S/C21H17BrN6O3/c22-13-1-2-15-16(5-13)18(31-14-6-21(7-14)3-4-21)27-28(19(15)30)11-17(29)26-20-24-9-12(8-23)10-25-20/h1-2,5,9-10,14H,3-4,6-7,11H2,(H,24,25,26,29)
InChIKeyWEGPFSSEQWULLJ-UHFFFAOYSA-N
MW481.31 g/mol
LogP2.78
Rot. Bonds5

About 2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide

2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide (PubChem CID 169151515) has the molecular formula C21H17BrN6O3 and a molecular weight of 481.31 g/mol. Its IUPAC name is 2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide
PubChem CID169151515
Molecular FormulaC21H17BrN6O3
Molecular Weight481.31 g/mol
Exact Mass480.05
IUPAC Name2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide
SMILESN#Cc1cnc(NC(=O)Cn2nc(OC3CC4(CC4)C3)c3cc(Br)ccc3c2=O)nc1
InChIInChI=1S/C21H17BrN6O3/c22-13-1-2-15-16(5-13)18(31-14-6-21(7-14)3-4-21)27-28(19(15)30)11-17(29)26-20-24-9-12(8-23)10-25-20/h1-2,5,9-10,14H,3-4,6-7,11H2,(H,24,25,26,29)
InChIKeyWEGPFSSEQWULLJ-UHFFFAOYSA-N
XLogP2.78
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169151511
2-[4-(3,3-difluorocyclopentyl)oxy-6-(1-fluorocyclopropyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169151528
2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide
CID 169151563
2-[6-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162731842
2-[6-bromo-4-[(1S,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 170368738
2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]-N-(5-methylpyrimidin-2-yl)acetamide
CID 170369781
2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
CID 169151587
2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid
CID 162731983
2-[6-bromo-4-(difluoromethyl)-5-fluoro-1-oxophthalazin-2-yl]-N-(5-cyanopyrimidin-2-yl)acetamide
CID 162731973
2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide
CID 170369657
2-[6-bromo-1-oxo-4-(trifluoromethoxy)phthalazin-2-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
CID 162731808
sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate
CID 162731814

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide?
The IUPAC name of 2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide (CID 169151515) is 2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide?
The canonical SMILES for 2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide is N#Cc1cnc(NC(=O)Cn2nc(OC3CC4(CC4)C3)c3cc(Br)ccc3c2=O)nc1.
What is the InChIKey of 2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide?
The InChIKey is WEGPFSSEQWULLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN6O3/c22-13-1-2-15-16(5-13)18(31-14-6-21(7-14)3-4-21)27-28(19(15)30)11-17(29)26-20-24-9-12(8-23)10-25-20/h1-2,5,9-10,14H,3-4,6-7,11H2,(H,24,25,26,29).
What are the key properties of 2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide?
2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide has a molecular weight of 481.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide is sourced from PubChem (CID 169151515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).