[2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C31H35FN10O2 — CID 168793543

About [2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 168793543) has the molecular formula C31H35FN10O2 and a molecular weight of 598.69 g/mol. Its IUPAC name is [2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
• PubChem CID: 168793543
• Molecular Formula: C31H35FN10O2
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.29
• IUPAC Name: [2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
• SMILES: [C-]#[N+]c1cnc2c(Nc3ccc(C(=O)N4CCN(c5ccccc5F)CC4)c(N(C)C)n3)cc(N[C@@H]3CCCC[C@H]3O)nn12
• InChI: InChI=1S/C31H35FN10O2/c1-33-28-19-34-30-23(18-27(38-42(28)30)35-22-9-5-7-11-25(22)43)36-26-13-12-20(29(37-26)39(2)3)31(44)41-16-14-40(15-17-41)24-10-6-4-8-21(24)32/h4,6,8,10,12-13,18-19,22,25,43H,5,7,9,11,14-17H2,2-3H3,(H,35,38)(H,36,37)/t22-,25-/m1/s1
• InChIKey: KFYUQTJKVZHBIT-RCZVLFRGSA-N
• XLogP: 4.30
• TPSA: 118.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?

The IUPAC name of [2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 168793543) is [2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is [C-]#[N+]c1cnc2c(Nc3ccc(C(=O)N4CCN(c5ccccc5F)CC4)c(N(C)C)n3)cc(N[C@@H]3CCCC[C@H]3O)nn12.

What is the InChIKey of [2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?

The InChIKey is KFYUQTJKVZHBIT-RCZVLFRGSA-N. The full InChI is InChI=1S/C31H35FN10O2/c1-33-28-19-34-30-23(18-27(38-42(28)30)35-22-9-5-7-11-25(22)43)36-26-13-12-20(29(37-26)39(2)3)31(44)41-16-14-40(15-17-41)24-10-6-4-8-21(24)32/h4,6,8,10,12-13,18-19,22,25,43H,5,7,9,11,14-17H2,2-3H3,(H,35,38)(H,36,37)/t22-,25-/m1/s1.

What are the key properties of [2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?

[2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 598.69 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-6-[[6-[[(1R,2R)-2-hydroxycyclohexyl]amino]-3-isocyanoimidazo[1,2-b]pyridazin-8-yl]amino]-3-pyridinyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 168793543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).