[(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate

C25H31ClN6O4 — CID 90252212

About [(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate

[(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate (PubChem CID 90252212) has the molecular formula C25H31ClN6O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is [(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate
• PubChem CID: 90252212
• Molecular Formula: C25H31ClN6O4
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.21
• IUPAC Name: [(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](C)C[C@@H](c2ccncc2Nc2ncc3ccc(Cl)nn23)C[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H31ClN6O4/c1-14-10-16(11-19(22(14)35-15(2)33)30-24(34)36-25(3,4)5)18-8-9-27-13-20(18)29-23-28-12-17-6-7-21(26)31-32(17)23/h6-9,12-14,16,19,22H,10-11H2,1-5H3,(H,28,29)(H,30,34)/t14-,16+,19+,22+/m0/s1
• InChIKey: KOJQZGFBSHCZBG-LCFVAKEKSA-N
• XLogP: 4.86
• TPSA: 119.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate?

The IUPAC name of [(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate (CID 90252212) is [(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate.

What is the SMILES notation for [(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate?

The canonical SMILES for [(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate is CC(=O)O[C@@H]1[C@@H](C)C[C@@H](c2ccncc2Nc2ncc3ccc(Cl)nn23)C[C@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of [(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate?

The InChIKey is KOJQZGFBSHCZBG-LCFVAKEKSA-N. The full InChI is InChI=1S/C25H31ClN6O4/c1-14-10-16(11-19(22(14)35-15(2)33)30-24(34)36-25(3,4)5)18-8-9-27-13-20(18)29-23-28-12-17-6-7-21(26)31-32(17)23/h6-9,12-14,16,19,22H,10-11H2,1-5H3,(H,28,29)(H,30,34)/t14-,16+,19+,22+/m0/s1.

What are the key properties of [(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate?

[(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate has a molecular weight of 515.01 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R,6R)-4-[3-[(2-chloroimidazo[1,5-b]pyridazin-7-yl)amino]-4-pyridinyl]-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] acetate is sourced from PubChem (CID 90252212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).