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

C19H17FN8O2 — CID 70674230

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

methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate (PubChem CID 70674230) has the molecular formula C19H17FN8O2 and a molecular weight of 408.40 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate
• PubChem CID: 70674230
• Molecular Formula: C19H17FN8O2
• Molecular Weight: 408.40 g/mol
• Exact Mass: 408.15
• IUPAC Name: methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate
• SMILES: COC(=O)Nc1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N
• InChI: InChI=1S/C19H17FN8O2/c1-30-19(29)25-15-16(21)26-18(27-17(15)22)14-12-7-4-8-23-28(12)13(24-14)9-10-5-2-3-6-11(10)20/h2-8H,9H2,1H3,(H,25,29)(H4,21,22,26,27)
• InChIKey: AIULXQPXRVDWCB-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 146.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.40
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate (CID 70674230) is methyl 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 methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]carbamate?

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

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

The InChIKey is AIULXQPXRVDWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN8O2/c1-30-19(29)25-15-16(21)26-18(27-17(15)22)14-12-7-4-8-23-28(12)13(24-14)9-10-5-2-3-6-11(10)20/h2-8H,9H2,1H3,(H,25,29)(H4,21,22,26,27).

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

methyl 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 408.40 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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 70674230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).