methyl N-[5-[[3-cyano-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]carbamate

C28H23FN8O3 — CID 59313746

About methyl N-[5-[[3-cyano-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]carbamate

methyl N-[5-[[3-cyano-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]carbamate (PubChem CID 59313746) has the molecular formula C28H23FN8O3 and a molecular weight of 538.54 g/mol. Its IUPAC name is methyl N-[5-[[3-cyano-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[[3-cyano-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]carbamate
• PubChem CID: 59313746
• Molecular Formula: C28H23FN8O3
• Molecular Weight: 538.54 g/mol
• Exact Mass: 538.19
• IUPAC Name: methyl N-[5-[[3-cyano-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]carbamate
• SMILES: COC(=O)Nc1cc(Nc2cc(N(Cc3ccc(OC)cc3)c3ccccn3)c3ncc(C#N)n3n2)ccc1F
• InChI: InChI=1S/C28H23FN8O3/c1-39-21-9-6-18(7-10-21)17-36(26-5-3-4-12-31-26)24-14-25(35-37-20(15-30)16-32-27(24)37)33-19-8-11-22(29)23(13-19)34-28(38)40-2/h3-14,16H,17H2,1-2H3,(H,33,35)(H,34,38)
• InChIKey: QEEPGMRLNUQBLH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 129.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[[3-cyano-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]carbamate?

The IUPAC name of methyl N-[5-[[3-cyano-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]carbamate (CID 59313746) is methyl N-[5-[[3-cyano-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]carbamate.

What is the SMILES notation for methyl N-[5-[[3-cyano-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]carbamate?

The canonical SMILES for methyl N-[5-[[3-cyano-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]carbamate is COC(=O)Nc1cc(Nc2cc(N(Cc3ccc(OC)cc3)c3ccccn3)c3ncc(C#N)n3n2)ccc1F.

What is the InChIKey of methyl N-[5-[[3-cyano-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]carbamate?

The InChIKey is QEEPGMRLNUQBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O3/c1-39-21-9-6-18(7-10-21)17-36(26-5-3-4-12-31-26)24-14-25(35-37-20(15-30)16-32-27(24)37)33-19-8-11-22(29)23(13-19)34-28(38)40-2/h3-14,16H,17H2,1-2H3,(H,33,35)(H,34,38).

What are the key properties of methyl N-[5-[[3-cyano-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]carbamate?

methyl N-[5-[[3-cyano-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]carbamate has a molecular weight of 538.54 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[[3-cyano-8-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]carbamate is sourced from PubChem (CID 59313746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).