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

C23H31N9O2S2 — CID 146645020

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

1-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile (PubChem CID 146645020) has the molecular formula C23H31N9O2S2 and a molecular weight of 529.70 g/mol. Its IUPAC name is 1-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile
• PubChem CID: 146645020
• Molecular Formula: C23H31N9O2S2
• Molecular Weight: 529.70 g/mol
• Exact Mass: 529.20
• IUPAC Name: 1-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile
• SMILES: CCC1CC(Nc2nc(Nc3cc(CO)[nH]n3)c3ccsc3n2)CC(CC)N1S(=O)N1CC(C#N)C1
• InChI: InChI=1S/C23H31N9O2S2/c1-3-17-7-15(8-18(4-2)32(17)36(34)31-11-14(10-24)12-31)25-23-27-21(19-5-6-35-22(19)28-23)26-20-9-16(13-33)29-30-20/h5-6,9,14-15,17-18,33H,3-4,7-8,11-13H2,1-2H3,(H3,25,26,27,28,29,30)
• InChIKey: QMPMZDNEIKIXOR-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 146.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.70
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile (CID 146645020) is 1-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile.

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

The canonical SMILES for 1-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile is CCC1CC(Nc2nc(Nc3cc(CO)[nH]n3)c3ccsc3n2)CC(CC)N1S(=O)N1CC(C#N)C1.

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

The InChIKey is QMPMZDNEIKIXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O2S2/c1-3-17-7-15(8-18(4-2)32(17)36(34)31-11-14(10-24)12-31)25-23-27-21(19-5-6-35-22(19)28-23)26-20-9-16(13-33)29-30-20/h5-6,9,14-15,17-18,33H,3-4,7-8,11-13H2,1-2H3,(H3,25,26,27,28,29,30).

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

1-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile has a molecular weight of 529.70 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylazetidine-3-carbonitrile is sourced from PubChem (CID 146645020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).