6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine

C82H94BClF2N18O7 — CID 161193631

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine (PubChem CID 161193631) has the molecular formula C82H94BClF2N18O7 and a molecular weight of 1528.03 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

• Compound Name: 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine
• PubChem CID: 161193631
• Molecular Formula: C82H94BClF2N18O7
• Molecular Weight: 1528.03 g/mol
• Exact Mass: 1526.73
• IUPAC Name: 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine
• SMILES: CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CC(C)N1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn4ccnc34)nc2)CC1.CC(C)N1CCN(c2ccc(Nc3cc(Cl)nn4ccnc34)nc2)CC1
• InChI: InChI=1S/C37H40FN9O2.C27H32BFN2O5.C18H22ClN7/c1-23(2)44-13-15-45(16-14-44)26-9-10-33(40-21-26)42-31-19-30(43-46-12-11-39-35(31)46)27-7-6-8-32(28(27)22-48)47-36(49)34-24(20-41-47)17-25(18-29(34)38)37(3,4)5;1-16(32)34-15-19-20(28-35-26(5,6)27(7,8)36-28)10-9-11-22(19)31-24(33)23-17(14-30-31)12-18(13-21(23)29)25(2,3)4;1-13(2)24-7-9-25(10-8-24)14-3-4-17(21-12-14)22-15-11-16(19)23-26-6-5-20-18(15)26/h6-12,17-21,23,48H,13-16,22H2,1-5H3,(H,40,42);9-14H,15H2,1-8H3;3-6,11-13H,7-10H2,1-2H3,(H,21,22)
• InChIKey: UUBAOSWBNPRCGQ-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 257.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.03
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine?

The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine (CID 161193631) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine.

What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine?

The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine is CC(=O)OCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CC(C)N1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn4ccnc34)nc2)CC1.CC(C)N1CCN(c2ccc(Nc3cc(Cl)nn4ccnc34)nc2)CC1.

What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine?

The InChIKey is UUBAOSWBNPRCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN9O2.C27H32BFN2O5.C18H22ClN7/c1-23(2)44-13-15-45(16-14-44)26-9-10-33(40-21-26)42-31-19-30(43-46-12-11-39-35(31)46)27-7-6-8-32(28(27)22-48)47-36(49)34-24(20-41-47)17-25(18-29(34)38)37(3,4)5;1-16(32)34-15-19-20(28-35-26(5,6)27(7,8)36-28)10-9-11-22(19)31-24(33)23-17(14-30-31)12-18(13-21(23)29)25(2,3)4;1-13(2)24-7-9-25(10-8-24)14-3-4-17(21-12-14)22-15-11-16(19)23-26-6-5-20-18(15)26/h6-12,17-21,23,48H,13-16,22H2,1-5H3,(H,40,42);9-14H,15H2,1-8H3;3-6,11-13H,7-10H2,1-2H3,(H,21,22).

What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine?

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine has a molecular weight of 1528.03 g/mol, XLogP of 12.93, 15 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]phthalazin-1-one;[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate;6-chloro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 161193631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).