3-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile

C22H30N8OS — CID 146645006

About 3-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile

3-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile (PubChem CID 146645006) has the molecular formula C22H30N8OS and a molecular weight of 454.60 g/mol. Its IUPAC name is 3-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile
• PubChem CID: 146645006
• Molecular Formula: C22H30N8OS
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.23
• IUPAC Name: 3-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile
• SMILES: CCC1CC(Nc2nc(Nc3cc(CO)[nH]n3)c3ccsc3n2)CC(CC)N1CCC#N
• InChI: InChI=1S/C22H30N8OS/c1-3-16-10-14(11-17(4-2)30(16)8-5-7-23)24-22-26-20(18-6-9-32-21(18)27-22)25-19-12-15(13-31)28-29-19/h6,9,12,14,16-17,31H,3-5,8,10-11,13H2,1-2H3,(H3,24,25,26,27,28,29)
• InChIKey: RLQGGHPJEUGTJZ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 125.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile?

The IUPAC name of 3-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile (CID 146645006) is 3-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile?

The canonical SMILES for 3-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile is CCC1CC(Nc2nc(Nc3cc(CO)[nH]n3)c3ccsc3n2)CC(CC)N1CCC#N.

What is the InChIKey of 3-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile?

The InChIKey is RLQGGHPJEUGTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8OS/c1-3-16-10-14(11-17(4-2)30(16)8-5-7-23)24-22-26-20(18-6-9-32-21(18)27-22)25-19-12-15(13-31)28-29-19/h6,9,12,14,16-17,31H,3-5,8,10-11,13H2,1-2H3,(H3,24,25,26,27,28,29).

What are the key properties of 3-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile?

3-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile has a molecular weight of 454.60 g/mol, XLogP of 4.00, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 146645006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).