4-[6-[4-[[dimethyl(methylidene)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazine-3-carbonitrile

C24H31N7O2S — CID 167708365

About 4-[6-[4-[[dimethyl(methylidene)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazine-3-carbonitrile

4-[6-[4-[[dimethyl(methylidene)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 167708365) has the molecular formula C24H31N7O2S and a molecular weight of 481.63 g/mol. Its IUPAC name is 4-[6-[4-[[dimethyl(methylidene)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-[[dimethyl(methylidene)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 167708365
• Molecular Formula: C24H31N7O2S
• Molecular Weight: 481.63 g/mol
• Exact Mass: 481.23
• IUPAC Name: 4-[6-[4-[[dimethyl(methylidene)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: C=S(C)(C)=NC1CCN(c2ccc(-c3nc(OCC(C)(C)O)cn4ncc(C#N)c34)cn2)CC1
• InChI: InChI=1S/C24H31N7O2S/c1-24(2,32)16-33-21-15-31-23(18(12-25)14-27-31)22(28-21)17-6-7-20(26-13-17)30-10-8-19(9-11-30)29-34(3,4)5/h6-7,13-15,19,32H,3,8-11,16H2,1-2,4-5H3
• InChIKey: DQYNXZDAZNLKCH-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 111.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.63
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[[dimethyl(methylidene)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The IUPAC name of 4-[6-[4-[[dimethyl(methylidene)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 167708365) is 4-[6-[4-[[dimethyl(methylidene)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazine-3-carbonitrile.

What is the SMILES notation for 4-[6-[4-[[dimethyl(methylidene)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The canonical SMILES for 4-[6-[4-[[dimethyl(methylidene)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazine-3-carbonitrile is C=S(C)(C)=NC1CCN(c2ccc(-c3nc(OCC(C)(C)O)cn4ncc(C#N)c34)cn2)CC1.

What is the InChIKey of 4-[6-[4-[[dimethyl(methylidene)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is DQYNXZDAZNLKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2S/c1-24(2,32)16-33-21-15-31-23(18(12-25)14-27-31)22(28-21)17-6-7-20(26-13-17)30-10-8-19(9-11-30)29-34(3,4)5/h6-7,13-15,19,32H,3,8-11,16H2,1-2,4-5H3.

What are the key properties of 4-[6-[4-[[dimethyl(methylidene)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

4-[6-[4-[[dimethyl(methylidene)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 481.63 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[[dimethyl(methylidene)-λ6-sulfanylidene]amino]piperidin-1-yl]-3-pyridinyl]-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 167708365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).