4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one

C24H21N5O3 — CID 118651596

IUPAC4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESC=CC(=O)N1CC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C24H21N5O3/c1-2-20(30)28-12-16(13-28)29-14-19(21-22(29)24(31)27-26-23(21)25)15-8-10-18(11-9-15)32-17-6-4-3-5-7-17/h2-11,14,16H,1,12-13H2,(H2,25,26)(H,27,31)
InChIKeySPPSNYMRPUHSTH-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.34
Rot. Bonds5

About 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one

4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 118651596) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
PubChem CID118651596
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESC=CC(=O)N1CC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIInChI=1S/C24H21N5O3/c1-2-20(30)28-12-16(13-28)29-14-19(21-22(29)24(31)27-26-23(21)25)15-8-10-18(11-9-15)32-17-6-4-3-5-7-17/h2-11,14,16H,1,12-13H2,(H2,25,26)(H,27,31)
InChIKeySPPSNYMRPUHSTH-UHFFFAOYSA-N
XLogP3.34
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide
CID 118651798
4-amino-3-[4-(2-chlorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649368
4-amino-3-(3-fluoro-4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649355
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118651819
4-amino-3-[4-(2-chloro-6-fluorophenoxy)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649372
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 118649285
4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118651628
4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118651835
4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649376
4-amino-1-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-3-[4-(2-chlorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649336
4-amino-1-[(3R)-1-[(E)-4-(azetidin-1-yl)but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one;4-amino-1-[(3R)-1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 157161844
4-amino-1-[1-[(E)-but-2-enoyl]piperidin-3-yl]-3-[4-(2,6-difluorophenoxy)phenyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649384

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
The IUPAC name of 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 118651596) is 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
The canonical SMILES for 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one is C=CC(=O)N1CC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.
What is the InChIKey of 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
The InChIKey is SPPSNYMRPUHSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-2-20(30)28-12-16(13-28)29-14-19(21-22(29)24(31)27-26-23(21)25)15-8-10-18(11-9-15)32-17-6-4-3-5-7-17/h2-11,14,16H,1,12-13H2,(H2,25,26)(H,27,31).
What are the key properties of 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one?
4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 427.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 118651596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).