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

C24H33N5O2S — CID 162784970

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

5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyridine-5,7-diamine (PubChem CID 162784970) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyridine-5,7-diamine.

Molecular Properties

• Compound Name: 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyridine-5,7-diamine
• PubChem CID: 162784970
• Molecular Formula: C24H33N5O2S
• Molecular Weight: 455.63 g/mol
• Exact Mass: 455.24
• IUPAC Name: 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyridine-5,7-diamine
• SMILES: CC(C)(C)Nc1cc(NC[C@@H]2CCCO2)c2sc(-c3ccnn3C3CCCCO3)cc2n1
• InChI: InChI=1S/C24H33N5O2S/c1-24(2,3)28-21-14-17(25-15-16-7-6-12-30-16)23-18(27-21)13-20(32-23)19-9-10-26-29(19)22-8-4-5-11-31-22/h9-10,13-14,16,22H,4-8,11-12,15H2,1-3H3,(H2,25,27,28)/t16-,22?/m0/s1
• InChIKey: DBIMRLZGXWXIOR-CISYCMJJSA-N
• XLogP: 5.66
• TPSA: 73.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.63
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyridine-5,7-diamine (CID 162784970) is 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyridine-5,7-diamine.

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

The canonical SMILES for 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyridine-5,7-diamine is CC(C)(C)Nc1cc(NC[C@@H]2CCCO2)c2sc(-c3ccnn3C3CCCCO3)cc2n1.

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

The InChIKey is DBIMRLZGXWXIOR-CISYCMJJSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-24(2,3)28-21-14-17(25-15-16-7-6-12-30-16)23-18(27-21)13-20(32-23)19-9-10-26-29(19)22-8-4-5-11-31-22/h9-10,13-14,16,22H,4-8,11-12,15H2,1-3H3,(H2,25,27,28)/t16-,22?/m0/s1.

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

5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyridine-5,7-diamine has a molecular weight of 455.63 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-b]pyridine-5,7-diamine is sourced from PubChem (CID 162784970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).