5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one

C13H19BrN6O — CID 141200624

IUPAC5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCCC(CN1CCNCC1)n1c(=O)[nH]c2ncc(Br)nc21
InChIInChI=1S/C13H19BrN6O/c1-2-9(8-19-5-3-15-4-6-19)20-12-11(18-13(20)21)16-7-10(14)17-12/h7,9,15H,2-6,8H2,1H3,(H,16,18,21)
InChIKeyVDPYVKAOWHJRLJ-UHFFFAOYSA-N
MW355.24 g/mol
LogP0.74
Rot. Bonds4

About 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one

5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 141200624) has the molecular formula C13H19BrN6O and a molecular weight of 355.24 g/mol. Its IUPAC name is 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one
PubChem CID141200624
Molecular FormulaC13H19BrN6O
Molecular Weight355.24 g/mol
Exact Mass354.08
IUPAC Name5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCCC(CN1CCNCC1)n1c(=O)[nH]c2ncc(Br)nc21
InChIInChI=1S/C13H19BrN6O/c1-2-9(8-19-5-3-15-4-6-19)20-12-11(18-13(20)21)16-7-10(14)17-12/h7,9,15H,2-6,8H2,1H3,(H,16,18,21)
InChIKeyVDPYVKAOWHJRLJ-UHFFFAOYSA-N
XLogP0.74
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-3-[(2S)-butan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one
CID 24815659
6-bromo-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol
CID 57880833
5-bromo-3-tert-butyl-1H-imidazo[4,5-b]pyrazin-2-one
CID 87183197
5-bromo-3-propan-2-yl-1H-imidazo[4,5-b]pyrazin-2-one
CID 87114618
5-bromo-3-cyclohexyl-1H-imidazo[4,5-b]pyrazin-2-one
CID 87183307
3-pentan-3-yl-1H-imidazo[4,5-b]pyrazin-2-one
CID 66864122
6-Bromo-1-cyclopropyl-1H-imidazo[4,5-B]pyrazin-2(3H)-one
CID 86694158
N-[2-(pyrazin-2-ylamino)ethyl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 53522071
2-Oxo-1-(4-piperidinyl)-2,3-dihydro-1H-imidazo[4,5-b]pyrazine
CID 22293278
5-bromo-3-[(2S)-1-morpholin-4-ylbutan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one
CID 24815246
5-bromo-3-[(2R)-1-morpholin-4-ylbutan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one
CID 24815335
5-bromo-3-[(2R)-1-morpholin-4-ylpropan-2-yl]-1H-imidazo[4,5-b]pyrazin-2-one
CID 24815411

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one (CID 141200624) is 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one is CCC(CN1CCNCC1)n1c(=O)[nH]c2ncc(Br)nc21.
What is the InChIKey of 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one?
The InChIKey is VDPYVKAOWHJRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN6O/c1-2-9(8-19-5-3-15-4-6-19)20-12-11(18-13(20)21)16-7-10(14)17-12/h7,9,15H,2-6,8H2,1H3,(H,16,18,21).
What are the key properties of 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one?
5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 355.24 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-piperazin-1-ylbutan-2-yl)-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 141200624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).