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

C24H31N7O3S — CID 122343627

About 6-[4-[6-(4-methylpiperazin-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-(4-methylpiperazin-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 122343627) has the molecular formula C24H31N7O3S and a molecular weight of 497.63 g/mol. Its IUPAC name is 6-[4-[6-(4-methylpiperazin-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-(4-methylpiperazin-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: 122343627
• Molecular Formula: C24H31N7O3S
• Molecular Weight: 497.63 g/mol
• Exact Mass: 497.22
• IUPAC Name: 6-[4-[6-(4-methylpiperazin-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: CN1CCN(c2cc(N3CCN(S(=O)(=O)c4cc5c6c(c4)CCN6C(=O)CC5)CC3)ncn2)CC1
• InChI: InChI=1S/C24H31N7O3S/c1-27-6-8-28(9-7-27)21-16-22(26-17-25-21)29-10-12-30(13-11-29)35(33,34)20-14-18-2-3-23(32)31-5-4-19(15-20)24(18)31/h14-17H,2-13H2,1H3
• InChIKey: VNHZTAXDJKFDFX-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 93.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.63
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(4-methylpiperazin-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-(4-methylpiperazin-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 122343627) is 6-[4-[6-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-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 CN1CCN(c2cc(N3CCN(S(=O)(=O)c4cc5c6c(c4)CCN6C(=O)CC5)CC3)ncn2)CC1.

What is the InChIKey of 6-[4-[6-(4-methylpiperazin-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 VNHZTAXDJKFDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3S/c1-27-6-8-28(9-7-27)21-16-22(26-17-25-21)29-10-12-30(13-11-29)35(33,34)20-14-18-2-3-23(32)31-5-4-19(15-20)24(18)31/h14-17H,2-13H2,1H3.

What are the key properties of 6-[4-[6-(4-methylpiperazin-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-(4-methylpiperazin-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 497.63 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-(4-methylpiperazin-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 122343627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).