N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide

C25H36N6O2S — CID 154684745

About N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide

N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide (PubChem CID 154684745) has the molecular formula C25H36N6O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide
• PubChem CID: 154684745
• Molecular Formula: C25H36N6O2S
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.26
• IUPAC Name: N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide
• SMILES: CC(=O)N(C)CCCNc1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12
• InChI: InChI=1S/C25H36N6O2S/c1-17(32)30(5)13-8-11-26-18-16-22(29-25(2,3)4)28-19-15-21(34-24(18)19)20-10-12-27-31(20)23-9-6-7-14-33-23/h10,12,15-16,23H,6-9,11,13-14H2,1-5H3,(H2,26,28,29)
• InChIKey: ITHLPLKYTUYMBD-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide?

The IUPAC name of N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide (CID 154684745) is N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide.

What is the SMILES notation for N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide?

The canonical SMILES for N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide is CC(=O)N(C)CCCNc1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12.

What is the InChIKey of N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide?

The InChIKey is ITHLPLKYTUYMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O2S/c1-17(32)30(5)13-8-11-26-18-16-22(29-25(2,3)4)28-19-15-21(34-24(18)19)20-10-12-27-31(20)23-9-6-7-14-33-23/h10,12,15-16,23H,6-9,11,13-14H2,1-5H3,(H2,26,28,29).

What are the key properties of N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide?

N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide has a molecular weight of 484.67 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide is sourced from PubChem (CID 154684745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).