tert-butyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H33N7O2S — CID 146645347

About tert-butyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 146645347) has the molecular formula C24H33N7O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 146645347
• Molecular Formula: C24H33N7O2S
• Molecular Weight: 483.64 g/mol
• Exact Mass: 483.24
• IUPAC Name: tert-butyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: Cc1cc(Nc2nc(N(C)C3C[C@H]4CCC[C@@H](C3)N4C(=O)OC(C)(C)C)nc3sccc23)n[nH]1
• InChI: InChI=1S/C24H33N7O2S/c1-14-11-19(29-28-14)25-20-18-9-10-34-21(18)27-22(26-20)30(5)17-12-15-7-6-8-16(13-17)31(15)23(32)33-24(2,3)4/h9-11,15-17H,6-8,12-13H2,1-5H3,(H2,25,26,27,28,29)/t15-,16+,17?
• InChIKey: QVEHOIOEGIETGY-SJPCQFCGSA-N
• XLogP: 5.22
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.64
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 146645347) is tert-butyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cc(Nc2nc(N(C)C3C[C@H]4CCC[C@@H](C3)N4C(=O)OC(C)(C)C)nc3sccc23)n[nH]1.

What is the InChIKey of tert-butyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is QVEHOIOEGIETGY-SJPCQFCGSA-N. The full InChI is InChI=1S/C24H33N7O2S/c1-14-11-19(29-28-14)25-20-18-9-10-34-21(18)27-22(26-20)30(5)17-12-15-7-6-8-16(13-17)31(15)23(32)33-24(2,3)4/h9-11,15-17H,6-8,12-13H2,1-5H3,(H2,25,26,27,28,29)/t15-,16+,17?.

What are the key properties of tert-butyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

tert-butyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 483.64 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 146645347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).