[1-[(3R)-1-[1-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]-3-methylpiperidin-3-yl]-2-methylpropan-2-yl] formate

C26H38N4O3S — CID 89121842

About [1-[(3R)-1-[1-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]-3-methylpiperidin-3-yl]-2-methylpropan-2-yl] formate

[1-[(3R)-1-[1-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]-3-methylpiperidin-3-yl]-2-methylpropan-2-yl] formate (PubChem CID 89121842) has the molecular formula C26H38N4O3S and a molecular weight of 486.68 g/mol. Its IUPAC name is [1-[(3R)-1-[1-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]-3-methylpiperidin-3-yl]-2-methylpropan-2-yl] formate.

Molecular Properties

• Compound Name: [1-[(3R)-1-[1-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]-3-methylpiperidin-3-yl]-2-methylpropan-2-yl] formate
• PubChem CID: 89121842
• Molecular Formula: C26H38N4O3S
• Molecular Weight: 486.68 g/mol
• Exact Mass: 486.27
• IUPAC Name: [1-[(3R)-1-[1-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]-3-methylpiperidin-3-yl]-2-methylpropan-2-yl] formate
• SMILES: Cc1cc2c(C(=O)N3CCC(N4CCC[C@](C)(CC(C)(C)OC=O)C4)CC3)c(N)sc2nc1C
• InChI: InChI=1S/C26H38N4O3S/c1-17-13-20-21(22(27)34-23(20)28-18(17)2)24(32)29-11-7-19(8-12-29)30-10-6-9-26(5,15-30)14-25(3,4)33-16-31/h13,16,19H,6-12,14-15,27H2,1-5H3/t26-/m1/s1
• InChIKey: QBZGHJSWZJAKGQ-AREMUKBSSA-N
• XLogP: 4.54
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.68
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-1-[1-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]-3-methylpiperidin-3-yl]-2-methylpropan-2-yl] formate?

The IUPAC name of [1-[(3R)-1-[1-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]-3-methylpiperidin-3-yl]-2-methylpropan-2-yl] formate (CID 89121842) is [1-[(3R)-1-[1-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]-3-methylpiperidin-3-yl]-2-methylpropan-2-yl] formate.

What is the SMILES notation for [1-[(3R)-1-[1-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]-3-methylpiperidin-3-yl]-2-methylpropan-2-yl] formate?

The canonical SMILES for [1-[(3R)-1-[1-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]-3-methylpiperidin-3-yl]-2-methylpropan-2-yl] formate is Cc1cc2c(C(=O)N3CCC(N4CCC[C@](C)(CC(C)(C)OC=O)C4)CC3)c(N)sc2nc1C.

What is the InChIKey of [1-[(3R)-1-[1-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]-3-methylpiperidin-3-yl]-2-methylpropan-2-yl] formate?

The InChIKey is QBZGHJSWZJAKGQ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H38N4O3S/c1-17-13-20-21(22(27)34-23(20)28-18(17)2)24(32)29-11-7-19(8-12-29)30-10-6-9-26(5,15-30)14-25(3,4)33-16-31/h13,16,19H,6-12,14-15,27H2,1-5H3/t26-/m1/s1.

What are the key properties of [1-[(3R)-1-[1-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]-3-methylpiperidin-3-yl]-2-methylpropan-2-yl] formate?

[1-[(3R)-1-[1-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]-3-methylpiperidin-3-yl]-2-methylpropan-2-yl] formate has a molecular weight of 486.68 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3R)-1-[1-(2-amino-5,6-dimethylthieno[2,3-b]pyridine-3-carbonyl)piperidin-4-yl]-3-methylpiperidin-3-yl]-2-methylpropan-2-yl] formate is sourced from PubChem (CID 89121842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).