cyclobutyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate

C22H21FN8O2 — CID 70674458

About cyclobutyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate

cyclobutyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate (PubChem CID 70674458) has the molecular formula C22H21FN8O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is cyclobutyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: cyclobutyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate
• PubChem CID: 70674458
• Molecular Formula: C22H21FN8O2
• Molecular Weight: 448.46 g/mol
• Exact Mass: 448.18
• IUPAC Name: cyclobutyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate
• SMILES: Nc1nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc(N)c1NC(=O)OC1CCC1
• InChI: InChI=1S/C22H21FN8O2/c23-14-8-2-1-5-12(14)11-16-27-17(15-9-4-10-26-31(15)16)21-29-19(24)18(20(25)30-21)28-22(32)33-13-6-3-7-13/h1-2,4-5,8-10,13H,3,6-7,11H2,(H,28,32)(H4,24,25,29,30)
• InChIKey: DPKSIIUADJSMAM-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 146.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclobutyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate?

The IUPAC name of cyclobutyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate (CID 70674458) is cyclobutyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate.

What is the SMILES notation for cyclobutyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate?

The canonical SMILES for cyclobutyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate is Nc1nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc(N)c1NC(=O)OC1CCC1.

What is the InChIKey of cyclobutyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate?

The InChIKey is DPKSIIUADJSMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O2/c23-14-8-2-1-5-12(14)11-16-27-17(15-9-4-10-26-31(15)16)21-29-19(24)18(20(25)30-21)28-22(32)33-13-6-3-7-13/h1-2,4-5,8-10,13H,3,6-7,11H2,(H,28,32)(H4,24,25,29,30).

What are the key properties of cyclobutyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate?

cyclobutyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate has a molecular weight of 448.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 70674458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).