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

C21H28N8OS — CID 146645350

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

3-[2-ethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-6-methylpiperidin-1-yl]propanenitrile (PubChem CID 146645350) has the molecular formula C21H28N8OS and a molecular weight of 440.58 g/mol. Its IUPAC name is 3-[2-ethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-6-methylpiperidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[2-ethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-6-methylpiperidin-1-yl]propanenitrile
• PubChem CID: 146645350
• Molecular Formula: C21H28N8OS
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.21
• IUPAC Name: 3-[2-ethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-6-methylpiperidin-1-yl]propanenitrile
• SMILES: CCC1CC(Nc2nc(Nc3cc(CO)[nH]n3)c3ccsc3n2)CC(C)N1CCC#N
• InChI: InChI=1S/C21H28N8OS/c1-3-16-10-14(9-13(2)29(16)7-4-6-22)23-21-25-19(17-5-8-31-20(17)26-21)24-18-11-15(12-30)27-28-18/h5,8,11,13-14,16,30H,3-4,7,9-10,12H2,1-2H3,(H3,23,24,25,26,27,28)
• InChIKey: GDRZSWCQKBLNTO-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 125.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[2-ethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-6-methylpiperidin-1-yl]propanenitrile (CID 146645350) is 3-[2-ethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-6-methylpiperidin-1-yl]propanenitrile.

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

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

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

The InChIKey is GDRZSWCQKBLNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8OS/c1-3-16-10-14(9-13(2)29(16)7-4-6-22)23-21-25-19(17-5-8-31-20(17)26-21)24-18-11-15(12-30)27-28-18/h5,8,11,13-14,16,30H,3-4,7,9-10,12H2,1-2H3,(H3,23,24,25,26,27,28).

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

3-[2-ethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-6-methylpiperidin-1-yl]propanenitrile has a molecular weight of 440.58 g/mol, XLogP of 3.61, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-ethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-6-methylpiperidin-1-yl]propanenitrile is sourced from PubChem (CID 146645350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).