tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate

C28H34FN9O2 — CID 76745544

About tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 76745544) has the molecular formula C28H34FN9O2 and a molecular weight of 547.64 g/mol. Its IUPAC name is tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 76745544
• Molecular Formula: C28H34FN9O2
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.28
• IUPAC Name: tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate
• SMILES: CC1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nn2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H34FN9O2/c1-17-16-36(13-14-37(17)27(39)40-28(2,3)4)22-10-9-21(34-35-22)32-26-31-15-20-19-11-12-30-24(29)23(19)38(25(20)33-26)18-7-5-6-8-18/h9-12,15,17-18H,5-8,13-14,16H2,1-4H3,(H,31,32,33,34)
• InChIKey: DIJXVGKDWMLLHB-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate (CID 76745544) is tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate is CC1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nn2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is DIJXVGKDWMLLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN9O2/c1-17-16-36(13-14-37(17)27(39)40-28(2,3)4)22-10-9-21(34-35-22)32-26-31-15-20-19-11-12-30-24(29)23(19)38(25(20)33-26)18-7-5-6-8-18/h9-12,15,17-18H,5-8,13-14,16H2,1-4H3,(H,31,32,33,34).

What are the key properties of tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 547.64 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 76745544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).