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

C26H25N5O3 — CID 118651628

IUPAC4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESC=CC(=O)N1CCC[C@@H]1Cn1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)n[nH]c(=O)c21
InChIInChI=1S/C26H25N5O3/c1-2-22(32)31-14-6-7-18(31)15-30-16-21(23-24(30)26(33)29-28-25(23)27)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,27,28)(H,29,33)/t18-/m1/s1
InChIKeyDGTWDYANCVYFCB-GOSISDBHSA-N
MW455.52 g/mol
LogP3.94
Rot. Bonds6

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

4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one (PubChem CID 118651628) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
PubChem CID118651628
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one
SMILESC=CC(=O)N1CCC[C@@H]1Cn1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)n[nH]c(=O)c21
InChIInChI=1S/C26H25N5O3/c1-2-22(32)31-14-6-7-18(31)15-30-16-21(23-24(30)26(33)29-28-25(23)27)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,27,28)(H,29,33)/t18-/m1/s1
InChIKeyDGTWDYANCVYFCB-GOSISDBHSA-N
XLogP3.94
TPSA106.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.94
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

4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118651596
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-(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-[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118651819
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-3-(3-fluoro-4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649355
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-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-6-(2-hydroxyethyl)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one;2-bromoethanol
CID 158235966
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
2-[(2R)-2-[[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]pyrrolidine-1-carbonyl]-4-(dimethylamino)-4-methylpent-2-enenitrile
CID 71015897

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?
The IUPAC name of 4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one (CID 118651628) is 4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?
The canonical SMILES for 4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one is C=CC(=O)N1CCC[C@@H]1Cn1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)n[nH]c(=O)c21.
What is the InChIKey of 4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?
The InChIKey is DGTWDYANCVYFCB-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-2-22(32)31-14-6-7-18(31)15-30-16-21(23-24(30)26(33)29-28-25(23)27)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,27,28)(H,29,33)/t18-/m1/s1.
What are the key properties of 4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one?
4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one has a molecular weight of 455.52 g/mol, XLogP of 3.94, 6 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-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrrolo[2,3-d]pyridazin-7-one is sourced from PubChem (CID 118651628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).