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

C28H32N6O3 — CID 145119966

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

N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane (PubChem CID 145119966) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane
• PubChem CID: 145119966
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane
• SMILES: C=CC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)CC1.CC
• InChI: InChI=1S/C26H26N6O3.C2H6/c1-2-21(33)28-17-10-12-18(13-11-17)32-24-22(25(27)29-30-26(24)34)23(31-32)16-8-14-20(15-9-16)35-19-6-4-3-5-7-19;1-2/h2-9,14-15,17-18H,1,10-13H2,(H2,27,29)(H,28,33)(H,30,34);1-2H3
• InChIKey: KGWUGNRAWKRERG-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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]prop-2-enamide;ethane?

The IUPAC name of N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane (CID 145119966) is N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane.

What is the SMILES notation for N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane?

The canonical SMILES for N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane is C=CC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)CC1.CC.

What is the InChIKey of N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane?

The InChIKey is KGWUGNRAWKRERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3.C2H6/c1-2-21(33)28-17-10-12-18(13-11-17)32-24-22(25(27)29-30-26(24)34)23(31-32)16-8-14-20(15-9-16)35-19-6-4-3-5-7-19;1-2/h2-9,14-15,17-18H,1,10-13H2,(H2,27,29)(H,28,33)(H,30,34);1-2H3.

What are the key properties of N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane?

N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;ethane has a molecular weight of 500.60 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 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]prop-2-enamide;ethane is sourced from PubChem (CID 145119966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).