1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

C28H36N6O2 — CID 148641587

About 1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (PubChem CID 148641587) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
• PubChem CID: 148641587
• Molecular Formula: C28H36N6O2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.29
• IUPAC Name: 1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4CC(=O)N3CC(OC(C)(C)C)C3)n2)cn1
• InChI: InChI=1S/C28H36N6O2/c1-28(2,3)36-23-17-34(18-23)26(35)14-20-8-6-5-7-19-13-21(9-10-24(19)20)25-11-12-29-27(32-25)31-22-15-30-33(4)16-22/h9-13,15-16,20,23H,5-8,14,17-18H2,1-4H3,(H,29,31,32)
• InChIKey: NKDAHMYXVOZGHM-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (CID 148641587) is 1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone.

What is the SMILES notation for 1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The canonical SMILES for 1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4CC(=O)N3CC(OC(C)(C)C)C3)n2)cn1.

What is the InChIKey of 1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The InChIKey is NKDAHMYXVOZGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-28(2,3)36-23-17-34(18-23)26(35)14-20-8-6-5-7-19-13-21(9-10-24(19)20)25-11-12-29-27(32-25)31-22-15-30-33(4)16-22/h9-13,15-16,20,23H,5-8,14,17-18H2,1-4H3,(H,29,31,32).

What are the key properties of 1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone has a molecular weight of 488.64 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is sourced from PubChem (CID 148641587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).