bis(4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one);4-amino-3-(6-phenoxy-3-pyridinyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one

C74H71N19O9 — CID 159836336

About bis(4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one);4-amino-3-(6-phenoxy-3-pyridinyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one

bis(4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one);4-amino-3-(6-phenoxy-3-pyridinyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 159836336) has the molecular formula C74H71N19O9 and a molecular weight of 1370.51 g/mol. Its IUPAC name is bis(4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one);4-amino-3-(6-phenoxy-3-pyridinyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

• Compound Name: bis(4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one);4-amino-3-(6-phenoxy-3-pyridinyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
• PubChem CID: 159836336
• Molecular Formula: C74H71N19O9
• Molecular Weight: 1370.51 g/mol
• Exact Mass: 1369.57
• IUPAC Name: bis(4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one);4-amino-3-(6-phenoxy-3-pyridinyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)nc3)c3c(N)n[nH]c(=O)c32)C1
• InChI: InChI=1S/2C25H24N6O3.C24H23N7O3/c2*1-2-20(32)30-14-6-7-17(15-30)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;1-2-19(32)30-12-6-7-16(14-30)31-22-20(23(25)27-28-24(22)33)21(29-31)15-10-11-18(26-13-15)34-17-8-4-3-5-9-17/h2*2-5,8-13,17H,1,6-7,14-15H2,(H2,26,27)(H,28,33);2-5,8-11,13,16H,1,6-7,12,14H2,(H2,25,27)(H,28,33)/t2*17-;16-/m111/s1
• InChIKey: NOCVPJVTRJSONH-GYHLXQIRSA-N
• XLogP: 9.93
• TPSA: 370.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1370.51
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	6
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 bis(4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one);4-amino-3-(6-phenoxy-3-pyridinyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

The IUPAC name of bis(4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one);4-amino-3-(6-phenoxy-3-pyridinyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one (CID 159836336) is bis(4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one);4-amino-3-(6-phenoxy-3-pyridinyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one.

What is the SMILES notation for bis(4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one);4-amino-3-(6-phenoxy-3-pyridinyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

The canonical SMILES for bis(4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one);4-amino-3-(6-phenoxy-3-pyridinyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)nc3)c3c(N)n[nH]c(=O)c32)C1.

What is the InChIKey of bis(4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one);4-amino-3-(6-phenoxy-3-pyridinyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

The InChIKey is NOCVPJVTRJSONH-GYHLXQIRSA-N. The full InChI is InChI=1S/2C25H24N6O3.C24H23N7O3/c2*1-2-20(32)30-14-6-7-17(15-30)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;1-2-19(32)30-12-6-7-16(14-30)31-22-20(23(25)27-28-24(22)33)21(29-31)15-10-11-18(26-13-15)34-17-8-4-3-5-9-17/h2*2-5,8-13,17H,1,6-7,14-15H2,(H2,26,27)(H,28,33);2-5,8-11,13,16H,1,6-7,12,14H2,(H2,25,27)(H,28,33)/t2*17-;16-/m111/s1.

What are the key properties of bis(4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one);4-amino-3-(6-phenoxy-3-pyridinyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

bis(4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one);4-amino-3-(6-phenoxy-3-pyridinyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 1370.51 g/mol, XLogP of 9.93, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one);4-amino-3-(6-phenoxy-3-pyridinyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 159836336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).