[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-pyridin-2-ylmethanone

C24H26N8OS — CID 146645740

About [(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-pyridin-2-ylmethanone

[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-pyridin-2-ylmethanone (PubChem CID 146645740) has the molecular formula C24H26N8OS and a molecular weight of 474.59 g/mol. Its IUPAC name is [(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-pyridin-2-ylmethanone
• PubChem CID: 146645740
• Molecular Formula: C24H26N8OS
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.20
• IUPAC Name: [(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-pyridin-2-ylmethanone
• SMILES: Cc1cc(Nc2nc(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)c3ccccn3)nc3sccc23)n[nH]1
• InChI: InChI=1S/C24H26N8OS/c1-14-11-20(31-30-14)27-21-18-8-10-34-22(18)29-24(28-21)26-15-12-16-5-4-6-17(13-15)32(16)23(33)19-7-2-3-9-25-19/h2-3,7-11,15-17H,4-6,12-13H2,1H3,(H3,26,27,28,29,30,31)/t15?,16-,17+
• InChIKey: UWERAKWJKNTUPJ-ALOPSCKCSA-N
• XLogP: 4.50
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-pyridin-2-ylmethanone (CID 146645740) is [(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-pyridin-2-ylmethanone.

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

The canonical SMILES for [(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-pyridin-2-ylmethanone is Cc1cc(Nc2nc(NC3C[C@H]4CCC[C@@H](C3)N4C(=O)c3ccccn3)nc3sccc23)n[nH]1.

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

The InChIKey is UWERAKWJKNTUPJ-ALOPSCKCSA-N. The full InChI is InChI=1S/C24H26N8OS/c1-14-11-20(31-30-14)27-21-18-8-10-34-22(18)29-24(28-21)26-15-12-16-5-4-6-17(13-15)32(16)23(33)19-7-2-3-9-25-19/h2-3,7-11,15-17H,4-6,12-13H2,1H3,(H3,26,27,28,29,30,31)/t15?,16-,17+.

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

[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-pyridin-2-ylmethanone has a molecular weight of 474.59 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 146645740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).