N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C28H29FN6O3 — CID 118643542

About N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 118643542) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 118643542
• Molecular Formula: C28H29FN6O3
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.23
• IUPAC Name: N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(-c2cnc3c(NCCC(=O)N(C)C)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C28H29FN6O3/c1-17-13-18(7-10-22(17)28(37)32-20-8-9-20)24-16-31-27-23(30-12-11-26(36)34(2)3)15-25(33-35(24)27)38-21-6-4-5-19(29)14-21/h4-7,10,13-16,20,30H,8-9,11-12H2,1-3H3,(H,32,37)
• InChIKey: JYGMWAIXMJZSPC-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 118643542) is N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCCC(=O)N(C)C)cc(Oc4cccc(F)c4)nn23)ccc1C(=O)NC1CC1.

What is the InChIKey of N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is JYGMWAIXMJZSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-17-13-18(7-10-22(17)28(37)32-20-8-9-20)24-16-31-27-23(30-12-11-26(36)34(2)3)15-25(33-35(24)27)38-21-6-4-5-19(29)14-21/h4-7,10,13-16,20,30H,8-9,11-12H2,1-3H3,(H,32,37).

What are the key properties of N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 516.58 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[8-[[3-(dimethylamino)-3-oxopropyl]amino]-6-(3-fluorophenoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 118643542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).