tert-butyl 6-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C29H40N6O3S — CID 162784945

About tert-butyl 6-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 162784945) has the molecular formula C29H40N6O3S and a molecular weight of 552.75 g/mol. Its IUPAC name is tert-butyl 6-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 162784945
• Molecular Formula: C29H40N6O3S
• Molecular Weight: 552.75 g/mol
• Exact Mass: 552.29
• IUPAC Name: tert-butyl 6-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: CC(C)(C)Nc1cc(NC2C3CN(C(=O)OC(C)(C)C)CC32)c2sc(-c3ccnn3C3CCCCO3)cc2n1
• InChI: InChI=1S/C29H40N6O3S/c1-28(2,3)33-23-14-20(32-25-17-15-34(16-18(17)25)27(36)38-29(4,5)6)26-19(31-23)13-22(39-26)21-10-11-30-35(21)24-9-7-8-12-37-24/h10-11,13-14,17-18,24-25H,7-9,12,15-16H2,1-6H3,(H2,31,32,33)
• InChIKey: OTVLRVHXTQSFNU-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.75
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of tert-butyl 6-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 162784945) is tert-butyl 6-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for tert-butyl 6-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for tert-butyl 6-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)Nc1cc(NC2C3CN(C(=O)OC(C)(C)C)CC32)c2sc(-c3ccnn3C3CCCCO3)cc2n1.

What is the InChIKey of tert-butyl 6-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is OTVLRVHXTQSFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3S/c1-28(2,3)33-23-14-20(32-25-17-15-34(16-18(17)25)27(36)38-29(4,5)6)26-19(31-23)13-22(39-26)21-10-11-30-35(21)24-9-7-8-12-37-24/h10-11,13-14,17-18,24-25H,7-9,12,15-16H2,1-6H3,(H2,31,32,33).

What are the key properties of tert-butyl 6-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

tert-butyl 6-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 552.75 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 162784945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).