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

C20H19FN8O2 — CID 70674342

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

ethyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate (PubChem CID 70674342) has the molecular formula C20H19FN8O2 and a molecular weight of 422.42 g/mol. Its IUPAC name is ethyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate
• PubChem CID: 70674342
• Molecular Formula: C20H19FN8O2
• Molecular Weight: 422.42 g/mol
• Exact Mass: 422.16
• IUPAC Name: ethyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate
• SMILES: CCOC(=O)Nc1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N
• InChI: InChI=1S/C20H19FN8O2/c1-2-31-20(30)26-16-17(22)27-19(28-18(16)23)15-13-8-5-9-24-29(13)14(25-15)10-11-6-3-4-7-12(11)21/h3-9H,2,10H2,1H3,(H,26,30)(H4,22,23,27,28)
• InChIKey: JQDMHJDYYOCANO-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 146.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.42
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate (CID 70674342) is ethyl 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 ethyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate?

The canonical SMILES for ethyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate is CCOC(=O)Nc1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N.

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

The InChIKey is JQDMHJDYYOCANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN8O2/c1-2-31-20(30)26-16-17(22)27-19(28-18(16)23)15-13-8-5-9-24-29(13)14(25-15)10-11-6-3-4-7-12(11)21/h3-9H,2,10H2,1H3,(H,26,30)(H4,22,23,27,28).

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

ethyl 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 422.42 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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 70674342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).