5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine

C21H27F2N5OS — CID 162784868

About 5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine

5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine (PubChem CID 162784868) has the molecular formula C21H27F2N5OS and a molecular weight of 435.54 g/mol. Its IUPAC name is 5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine.

Molecular Properties

• Compound Name: 5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
• PubChem CID: 162784868
• Molecular Formula: C21H27F2N5OS
• Molecular Weight: 435.54 g/mol
• Exact Mass: 435.19
• IUPAC Name: 5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
• SMILES: CC(C)(C)Nc1cc(NCC(F)F)c2sc(-c3ccnn3C3CCCCO3)cc2n1
• InChI: InChI=1S/C21H27F2N5OS/c1-21(2,3)27-18-11-13(24-12-17(22)23)20-14(26-18)10-16(30-20)15-7-8-25-28(15)19-6-4-5-9-29-19/h7-8,10-11,17,19H,4-6,9,12H2,1-3H3,(H2,24,26,27)
• InChIKey: AKSYQUAENVLYKL-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 64.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.54
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?

The IUPAC name of 5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine (CID 162784868) is 5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine.

What is the SMILES notation for 5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?

The canonical SMILES for 5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine is CC(C)(C)Nc1cc(NCC(F)F)c2sc(-c3ccnn3C3CCCCO3)cc2n1.

What is the InChIKey of 5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?

The InChIKey is AKSYQUAENVLYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5OS/c1-21(2,3)27-18-11-13(24-12-17(22)23)20-14(26-18)10-16(30-20)15-7-8-25-28(15)19-6-4-5-9-29-19/h7-8,10-11,17,19H,4-6,9,12H2,1-3H3,(H2,24,26,27).

What are the key properties of 5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?

5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine has a molecular weight of 435.54 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine is sourced from PubChem (CID 162784868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).