N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one

C77H74N20O8 — CID 159249491

About N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-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;4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 159249491) has the molecular formula C77H74N20O8 and a molecular weight of 1407.57 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;4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one.

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;4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
• PubChem CID: 159249491
• Molecular Formula: C77H74N20O8
• Molecular Weight: 1407.57 g/mol
• Exact Mass: 1406.60
• IUPAC Name: N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc4c(cnn4-c4ccccc4)c3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)n[nH]c(=O)c21.C=CC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)CC1
• InChI: InChI=1S/C26H24N8O2.C26H26N6O3.C25H24N6O3/c1-2-21(35)32-12-6-9-19(15-32)34-24-22(25(27)29-30-26(24)36)23(31-34)16-10-11-20-17(13-16)14-28-33(20)18-7-4-3-5-8-18;1-2-21(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;1-2-20(32)30-14-6-7-17(30)15-31-23-21(24(26)27-28-25(23)33)22(29-31)16-10-12-19(13-11-16)34-18-8-4-3-5-9-18/h2-5,7-8,10-11,13-14,19H,1,6,9,12,15H2,(H2,27,29)(H,30,36);2-9,14-15,17-18H,1,10-13H2,(H2,27,29)(H,28,33)(H,30,34);2-5,8-13,17H,1,6-7,14-15H2,(H2,26,27)(H,28,33)/t19-;;17-/m1.1/s1
• InChIKey: KVCKZFDMMXCFQN-OPIFBRHLSA-N
• XLogP: 10.34
• TPSA: 374.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1407.57
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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;4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

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;4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one (CID 159249491) is N-[4-[4-amino-7-oxo-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-1-yl]cyclohexyl]prop-2-enamide;4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one.

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;4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

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;4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc4c(cnn4-c4ccccc4)c3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)n[nH]c(=O)c21.C=CC(=O)NC1CCC(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]prop-2-enamide;4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

The InChIKey is KVCKZFDMMXCFQN-OPIFBRHLSA-N. The full InChI is InChI=1S/C26H24N8O2.C26H26N6O3.C25H24N6O3/c1-2-21(35)32-12-6-9-19(15-32)34-24-22(25(27)29-30-26(24)36)23(31-34)16-10-11-20-17(13-16)14-28-33(20)18-7-4-3-5-8-18;1-2-21(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;1-2-20(32)30-14-6-7-17(30)15-31-23-21(24(26)27-28-25(23)33)22(29-31)16-10-12-19(13-11-16)34-18-8-4-3-5-9-18/h2-5,7-8,10-11,13-14,19H,1,6,9,12,15H2,(H2,27,29)(H,30,36);2-9,14-15,17-18H,1,10-13H2,(H2,27,29)(H,28,33)(H,30,34);2-5,8-13,17H,1,6-7,14-15H2,(H2,26,27)(H,28,33)/t19-;;17-/m1.1/s1.

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;4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-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;4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 1407.57 g/mol, XLogP of 10.34, 16 rotatable bonds, 7 hydrogen bond donors, and 22 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;4-amino-3-(4-phenoxyphenyl)-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-6H-pyrazolo[4,5-d]pyridazin-7-one;4-amino-3-(1-phenylindazol-5-yl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 159249491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).