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

C22H23N7O3S — CID 122337394

IUPAC6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCN(c4cc(-n5cccn5)ncn4)CC3)cc3c2N1CC3
InChIInChI=1S/C22H23N7O3S/c30-21-3-2-16-12-18(13-17-4-7-28(21)22(16)17)33(31,32)27-10-8-26(9-11-27)19-14-20(24-15-23-19)29-6-1-5-25-29/h1,5-6,12-15H,2-4,7-11H2
InChIKeySADYCZWGQHCNNN-UHFFFAOYSA-N
MW465.54 g/mol
LogP1.01
Rot. Bonds4

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

6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 122337394) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is 6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID122337394
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCN(c4cc(-n5cccn5)ncn4)CC3)cc3c2N1CC3
InChIInChI=1S/C22H23N7O3S/c30-21-3-2-16-12-18(13-17-4-7-28(21)22(16)17)33(31,32)27-10-8-26(9-11-27)19-14-20(24-15-23-19)29-6-1-5-25-29/h1,5-6,12-15H,2-4,7-11H2
InChIKeySADYCZWGQHCNNN-UHFFFAOYSA-N
XLogP1.01
TPSA104.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one with MolForge

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Related Compounds

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
6-[4-[6-(3-methylpyrazol-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 122344939
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
4-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 122337415
4-[4-(4-methyl-3,5-dinitrophenyl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 121072515
4-pyrazol-1-yl-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 121072473
6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 122350940
6-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 122333445
4-[4-(5-ethylthiophen-2-yl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 122337353
11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 122327739
6-(4-benzylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 7526415
4-[4-(1-methyl-2-propan-2-ylimidazol-4-yl)sulfonylpiperazin-1-yl]-6-pyrazol-1-ylpyrimidine
CID 122337413

Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-pyrazol-1-ylpyrimidin-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-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 122337394) is 6-[4-(6-pyrazol-1-ylpyrimidin-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-pyrazol-1-ylpyrimidin-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-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(S(=O)(=O)N3CCN(c4cc(-n5cccn5)ncn4)CC3)cc3c2N1CC3.
What is the InChIKey of 6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is SADYCZWGQHCNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S/c30-21-3-2-16-12-18(13-17-4-7-28(21)22(16)17)33(31,32)27-10-8-26(9-11-27)19-14-20(24-15-23-19)29-6-1-5-25-29/h1,5-6,12-15H,2-4,7-11H2.
What are the key properties of 6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[4-(6-pyrazol-1-ylpyrimidin-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 465.54 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-pyrazol-1-ylpyrimidin-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 122337394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).