(Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one

C21H21FN6O2 — CID 176809147

IUPAC(Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one
SMILESCC(=O)/C(COc1ccc(N2CCn3ccnc3C2)nn1)=C(\N)c1ccc(F)cc1
InChIInChI=1S/C21H21FN6O2/c1-14(29)17(21(23)15-2-4-16(22)5-3-15)13-30-20-7-6-18(25-26-20)28-11-10-27-9-8-24-19(27)12-28/h2-9H,10-13,23H2,1H3/b21-17-
InChIKeyIROBZXVZLMXQEU-FXBPSFAMSA-N
MW408.44 g/mol
LogP2.17
Rot. Bonds6

About (Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one

(Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one (PubChem CID 176809147) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is (Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one
PubChem CID176809147
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name(Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one
SMILESCC(=O)/C(COc1ccc(N2CCn3ccnc3C2)nn1)=C(\N)c1ccc(F)cc1
InChIInChI=1S/C21H21FN6O2/c1-14(29)17(21(23)15-2-4-16(22)5-3-15)13-30-20-7-6-18(25-26-20)28-11-10-27-9-8-24-19(27)12-28/h2-9H,10-13,23H2,1H3/b21-17-
InChIKeyIROBZXVZLMXQEU-FXBPSFAMSA-N
XLogP2.17
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one?
The IUPAC name of (Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one (CID 176809147) is (Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one?
The canonical SMILES for (Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one is CC(=O)/C(COc1ccc(N2CCn3ccnc3C2)nn1)=C(\N)c1ccc(F)cc1.
What is the InChIKey of (Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one?
The InChIKey is IROBZXVZLMXQEU-FXBPSFAMSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-14(29)17(21(23)15-2-4-16(22)5-3-15)13-30-20-7-6-18(25-26-20)28-11-10-27-9-8-24-19(27)12-28/h2-9H,10-13,23H2,1H3/b21-17-.
What are the key properties of (Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one?
(Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one has a molecular weight of 408.44 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-3-[[6-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)pyridazin-3-yl]oxymethyl]-4-(4-fluorophenyl)but-3-en-2-one is sourced from PubChem (CID 176809147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).