tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride

C49H69ClN16O2 — CID 157282334

About tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride

tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride (PubChem CID 157282334) has the molecular formula C49H69ClN16O2 and a molecular weight of 949.65 g/mol. Its IUPAC name is tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride
• PubChem CID: 157282334
• Molecular Formula: C49H69ClN16O2
• Molecular Weight: 949.65 g/mol
• Exact Mass: 948.55
• IUPAC Name: tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride
• SMILES: CC(C)N1CCN(c2cnc(-c3cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ccnn4c3)cn2)CC1.CC(C)N1CCN(c2cnc(-c3cc4c(N5CCNCC5)ccnn4c3)cn2)CC1.Cl
• InChI: InChI=1S/C27H38N8O2.C22H30N8.ClH/c1-20(2)31-8-12-33(13-9-31)25-18-28-22(17-29-25)21-16-24-23(6-7-30-35(24)19-21)32-10-14-34(15-11-32)26(36)37-27(3,4)5;1-17(2)27-9-11-29(12-10-27)22-15-24-19(14-25-22)18-13-21-20(3-4-26-30(21)16-18)28-7-5-23-6-8-28;/h6-7,16-20H,8-15H2,1-5H3;3-4,13-17,23H,5-12H2,1-2H3;1H
• InChIKey: COZUEUKFARHMNE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 147.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.65
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride?

The IUPAC name of tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride (CID 157282334) is tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride.

What is the SMILES notation for tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride?

The canonical SMILES for tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride is CC(C)N1CCN(c2cnc(-c3cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ccnn4c3)cn2)CC1.CC(C)N1CCN(c2cnc(-c3cc4c(N5CCNCC5)ccnn4c3)cn2)CC1.Cl.

What is the InChIKey of tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride?

The InChIKey is COZUEUKFARHMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O2.C22H30N8.ClH/c1-20(2)31-8-12-33(13-9-31)25-18-28-22(17-29-25)21-16-24-23(6-7-30-35(24)19-21)32-10-14-34(15-11-32)26(36)37-27(3,4)5;1-17(2)27-9-11-29(12-10-27)22-15-24-19(14-25-22)18-13-21-20(3-4-26-30(21)16-18)28-7-5-23-6-8-28;/h6-7,16-20H,8-15H2,1-5H3;3-4,13-17,23H,5-12H2,1-2H3;1H.

What are the key properties of tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride?

tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride has a molecular weight of 949.65 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate;4-piperazin-1-yl-6-[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]pyrrolo[1,2-b]pyridazine;hydrochloride is sourced from PubChem (CID 157282334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).