(1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C60H66BCl3F2N18O2 — CID 160603689

About (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

(1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160603689) has the molecular formula C60H66BCl3F2N18O2 and a molecular weight of 1226.48 g/mol. Its IUPAC name is (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 160603689
• Molecular Formula: C60H66BCl3F2N18O2
• Molecular Weight: 1226.48 g/mol
• Exact Mass: 1224.47
• IUPAC Name: (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(Cl)cnn4cc(Cl)cc34)CC2)nc1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)c(Cl)cnn3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C27H27ClFN9.C23H22Cl2FN7.C10H17BN2O2/c1-27(30,20-3-5-22(29)6-4-20)21-13-31-26(32-14-21)37-9-7-36(8-10-37)25-23(28)15-34-38-17-18(11-24(25)38)19-12-33-35(2)16-19;1-23(27,15-2-4-18(26)5-3-15)16-11-28-22(29-12-16)32-8-6-31(7-9-32)21-19(25)13-30-33-14-17(24)10-20(21)33;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-6,11-17H,7-10,30H2,1-2H3;2-5,10-14H,6-9,27H2,1H3;6-7H,1-5H3/t27-;23-;/m00./s1
• InChIKey: REPIHNUPXDLTSZ-USTLVJCJSA-N
• XLogP: 8.70
• TPSA: 205.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.48
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160603689) is (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3c(Cl)cnn4cc(Cl)cc34)CC2)nc1.Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)c(Cl)cnn3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is REPIHNUPXDLTSZ-USTLVJCJSA-N. The full InChI is InChI=1S/C27H27ClFN9.C23H22Cl2FN7.C10H17BN2O2/c1-27(30,20-3-5-22(29)6-4-20)21-13-31-26(32-14-21)37-9-7-36(8-10-37)25-23(28)15-34-38-17-18(11-24(25)38)19-12-33-35(2)16-19;1-23(27,15-2-4-18(26)5-3-15)16-11-28-22(29-12-16)32-8-6-31(7-9-32)21-19(25)13-30-33-14-17(24)10-20(21)33;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-6,11-17H,7-10,30H2,1-2H3;2-5,10-14H,6-9,27H2,1H3;6-7H,1-5H3/t27-;23-;/m00./s1.

What are the key properties of (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

(1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1226.48 g/mol, XLogP of 8.70, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-[4-[3-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;(1S)-1-[2-[4-(3,6-dichloropyrrolo[1,2-b]pyridazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160603689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).