tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate

C28H36IN5O2 — CID 174233267

About tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate (PubChem CID 174233267) has the molecular formula C28H36IN5O2 and a molecular weight of 601.53 g/mol. Its IUPAC name is tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
• PubChem CID: 174233267
• Molecular Formula: C28H36IN5O2
• Molecular Weight: 601.53 g/mol
• Exact Mass: 601.19
• IUPAC Name: tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)N1CC(c2ccc(-c3cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ccnn4c3)cc2)C1I
• InChI: InChI=1S/C28H36IN5O2/c1-19(2)33-18-23(26(33)29)21-8-6-20(7-9-21)22-16-25-24(10-11-30-34(25)17-22)31-12-14-32(15-13-31)27(35)36-28(3,4)5/h6-11,16-17,19,23,26H,12-15,18H2,1-5H3
• InChIKey: VNUBMXHUHABBDI-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 53.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.53
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate (CID 174233267) is tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate is CC(C)N1CC(c2ccc(-c3cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ccnn4c3)cc2)C1I.

What is the InChIKey of tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?

The InChIKey is VNUBMXHUHABBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36IN5O2/c1-19(2)33-18-23(26(33)29)21-8-6-20(7-9-21)22-16-25-24(10-11-30-34(25)17-22)31-12-14-32(15-13-31)27(35)36-28(3,4)5/h6-11,16-17,19,23,26H,12-15,18H2,1-5H3.

What are the key properties of tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate has a molecular weight of 601.53 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[4-(2-iodo-1-propan-2-ylazetidin-3-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 174233267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).