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

C25H32N6O3S — CID 122333445

IUPAC6-[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
SMILESCc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)n1
InChIInChI=1S/C25H32N6O3S/c1-18-15-22(28-8-3-2-4-9-28)27-25(26-18)29-11-13-30(14-12-29)35(33,34)21-16-19-5-6-23(32)31-10-7-20(17-21)24(19)31/h15-17H,2-14H2,1H3
InChIKeyAFWHQBHLXMQYQV-UHFFFAOYSA-N
MW496.64 g/mol
LogP2.12
Rot. Bonds4

About 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

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 (PubChem CID 122333445) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID122333445
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Name6-[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
SMILESCc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)n1
InChIInChI=1S/C25H32N6O3S/c1-18-15-22(28-8-3-2-4-9-28)27-25(26-18)29-11-13-30(14-12-29)35(33,34)21-16-19-5-6-23(32)31-10-7-20(17-21)24(19)31/h15-17H,2-14H2,1H3
InChIKeyAFWHQBHLXMQYQV-UHFFFAOYSA-N
XLogP2.12
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-[4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 122333204
N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 122318390
N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 122352981
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
N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 122352568
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
2-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 27652034
4-methyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine
CID 53093497
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-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 122339651
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50946303
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
CID 27653118

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)n1.
What is the InChIKey of 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?
The InChIKey is AFWHQBHLXMQYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-18-15-22(28-8-3-2-4-9-28)27-25(26-18)29-11-13-30(14-12-29)35(33,34)21-16-19-5-6-23(32)31-10-7-20(17-21)24(19)31/h15-17H,2-14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 496.64 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122333445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).