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

C20H18F2N8O2 — CID 90099663

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

[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-(2-fluoroethyl)carbamic acid (PubChem CID 90099663) has the molecular formula C20H18F2N8O2 and a molecular weight of 440.41 g/mol. Its IUPAC name is [4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-(2-fluoroethyl)carbamic acid.

Molecular Properties

• Compound Name: [4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-(2-fluoroethyl)carbamic acid
• PubChem CID: 90099663
• Molecular Formula: C20H18F2N8O2
• Molecular Weight: 440.41 g/mol
• Exact Mass: 440.15
• IUPAC Name: [4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-(2-fluoroethyl)carbamic acid
• SMILES: Nc1nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc(N)c1N(CCF)C(=O)O
• InChI: InChI=1S/C20H18F2N8O2/c21-7-9-29(20(31)32)16-17(23)27-19(28-18(16)24)15-13-6-3-8-25-30(13)14(26-15)10-11-4-1-2-5-12(11)22/h1-6,8H,7,9-10H2,(H,31,32)(H4,23,24,27,28)
• InChIKey: IZBZFRSZXPZPKF-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 148.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.41
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-(2-fluoroethyl)carbamic acid (CID 90099663) is [4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-(2-fluoroethyl)carbamic acid.

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

The canonical SMILES for [4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-(2-fluoroethyl)carbamic acid is Nc1nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc(N)c1N(CCF)C(=O)O.

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

The InChIKey is IZBZFRSZXPZPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N8O2/c21-7-9-29(20(31)32)16-17(23)27-19(28-18(16)24)15-13-6-3-8-25-30(13)14(26-15)10-11-4-1-2-5-12(11)22/h1-6,8H,7,9-10H2,(H,31,32)(H4,23,24,27,28).

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

[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-(2-fluoroethyl)carbamic acid has a molecular weight of 440.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-(2-fluoroethyl)carbamic acid is sourced from PubChem (CID 90099663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).