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

C24H33N9OS2 — CID 146644927

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

1-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile (PubChem CID 146644927) has the molecular formula C24H33N9OS2 and a molecular weight of 527.72 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]-methylamino]piperidin-1-yl]sulfanylazetidine-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]-methylamino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile
• PubChem CID: 146644927
• Molecular Formula: C24H33N9OS2
• Molecular Weight: 527.72 g/mol
• Exact Mass: 527.22
• IUPAC Name: 1-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile
• SMILES: CCC1CC(N(C)c2nc(Nc3cc(CO)[nH]n3)c3ccsc3n2)CC(CC)N1SN1CC(C#N)C1
• InChI: InChI=1S/C24H33N9OS2/c1-4-17-9-19(10-18(5-2)33(17)36-32-12-15(11-25)13-32)31(3)24-27-22(20-6-7-35-23(20)28-24)26-21-8-16(14-34)29-30-21/h6-8,15,17-19,34H,4-5,9-10,12-14H2,1-3H3,(H2,26,27,28,29,30)
• InChIKey: IKKOGPVHPDTJRU-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 120.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.72
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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]-methylamino]piperidin-1-yl]sulfanylazetidine-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]-methylamino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile (CID 146644927) is 1-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]sulfanylazetidine-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]-methylamino]piperidin-1-yl]sulfanylazetidine-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]-methylamino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile is CCC1CC(N(C)c2nc(Nc3cc(CO)[nH]n3)c3ccsc3n2)CC(CC)N1SN1CC(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]-methylamino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile?

The InChIKey is IKKOGPVHPDTJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N9OS2/c1-4-17-9-19(10-18(5-2)33(17)36-32-12-15(11-25)13-32)31(3)24-27-22(20-6-7-35-23(20)28-24)26-21-8-16(14-34)29-30-21/h6-8,15,17-19,34H,4-5,9-10,12-14H2,1-3H3,(H2,26,27,28,29,30).

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]-methylamino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile?

1-[2,6-diethyl-4-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile has a molecular weight of 527.72 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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]-methylamino]piperidin-1-yl]sulfanylazetidine-3-carbonitrile is sourced from PubChem (CID 146644927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).