N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide

C27H26N6O3 — CID 145119942

IUPACN-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide
SMILESC=CC(=O)/N=C/C1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)CC1
InChIInChI=1S/C27H26N6O3/c1-2-22(34)29-16-17-8-12-19(13-9-17)33-25-23(26(28)30-31-27(25)35)24(32-33)18-10-14-21(15-11-18)36-20-6-4-3-5-7-20/h2-7,10-11,14-17,19H,1,8-9,12-13H2,(H2,28,30)(H,31,35)/b29-16+
InChIKeyGZEIHYMQPLPTPE-MUFRIFMGSA-N
MW482.54 g/mol
LogP4.68
Rot. Bonds6

About N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide

N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide (PubChem CID 145119942) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide
PubChem CID145119942
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC NameN-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide
SMILESC=CC(=O)/N=C/C1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)CC1
InChIInChI=1S/C27H26N6O3/c1-2-22(34)29-16-17-8-12-19(13-9-17)33-25-23(26(28)30-31-27(25)35)24(32-33)18-10-14-21(15-11-18)36-20-6-4-3-5-7-20/h2-7,10-11,14-17,19H,1,8-9,12-13H2,(H2,28,30)(H,31,35)/b29-16+
InChIKeyGZEIHYMQPLPTPE-MUFRIFMGSA-N
XLogP4.68
TPSA128.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane
CID 145119966
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-1-(3-aminocyclohexyl)-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;hydrochloride
CID 162311103
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-3-(4-methylphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 145119919
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-1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;2-[(3R)-3-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 162178716
4-amino-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylazetidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118651596
4-amino-6-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-d]pyridazin-7-one
CID 162661772
3-[4-amino-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]-7-oxo-6H-pyrazolo[4,5-d]pyridazin-1-yl]piperidine-1-carbaldehyde
CID 145120074
4-amino-2-chloro-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)-6H-pyrrolo[2,3-d]pyridazin-7-one
CID 118649376
3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137097187

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide?
The IUPAC name of N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide (CID 145119942) is N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide.
What is the SMILES notation for N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide?
The canonical SMILES for N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide is C=CC(=O)/N=C/C1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)CC1.
What is the InChIKey of N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide?
The InChIKey is GZEIHYMQPLPTPE-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-2-22(34)29-16-17-8-12-19(13-9-17)33-25-23(26(28)30-31-27(25)35)24(32-33)18-10-14-21(15-11-18)36-20-6-4-3-5-7-20/h2-7,10-11,14-17,19H,1,8-9,12-13H2,(H2,28,30)(H,31,35)/b29-16+.
What are the key properties of N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide?
N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide has a molecular weight of 482.54 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]methylidene]prop-2-enamide is sourced from PubChem (CID 145119942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).