6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C23H25N7O3S — CID 122338902

About 6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 122338902) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is 6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

• Compound Name: 6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
• PubChem CID: 122338902
• Molecular Formula: C23H25N7O3S
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.17
• IUPAC Name: 6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
• SMILES: Cc1nccn1-c1cc(N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)ncn1
• InChI: InChI=1S/C23H25N7O3S/c1-16-24-5-7-29(16)21-14-20(25-15-26-21)27-8-10-28(11-9-27)34(32,33)19-12-17-2-3-22(31)30-6-4-18(13-19)23(17)30/h5,7,12-15H,2-4,6,8-11H2,1H3
• InChIKey: NDOBFTVMSZIZRT-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 104.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

The IUPAC name of 6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 122338902) is 6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

What is the SMILES notation for 6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

The canonical SMILES for 6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is Cc1nccn1-c1cc(N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)ncn1.

What is the InChIKey of 6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

The InChIKey is NDOBFTVMSZIZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-16-24-5-7-29(16)21-14-20(25-15-26-21)27-8-10-28(11-9-27)34(32,33)19-12-17-2-3-22(31)30-6-4-18(13-19)23(17)30/h5,7,12-15H,2-4,6,8-11H2,1H3.

What are the key properties of 6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 479.57 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 122338902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).