N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide

C22H30N8OS — CID 146645794

About N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide

N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide (PubChem CID 146645794) has the molecular formula C22H30N8OS and a molecular weight of 454.60 g/mol. Its IUPAC name is N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
• PubChem CID: 146645794
• Molecular Formula: C22H30N8OS
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.23
• IUPAC Name: N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
• SMILES: Cc1cc(Nc2nc(NC3C[C@H]4CC(CC(=O)N(C)C)C[C@@H](C3)N4)nc3ccsc23)n[nH]1
• InChI: InChI=1S/C22H30N8OS/c1-12-6-18(29-28-12)26-21-20-17(4-5-32-20)25-22(27-21)24-16-10-14-7-13(8-15(11-16)23-14)9-19(31)30(2)3/h4-6,13-16,23H,7-11H2,1-3H3,(H3,24,25,26,27,28,29)/t13?,14-,15+,16?
• InChIKey: YZUOUJKZQOOHKI-IRHLINNNSA-N
• XLogP: 3.26
• TPSA: 110.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide?

The IUPAC name of N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide (CID 146645794) is N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide.

What is the SMILES notation for N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide?

The canonical SMILES for N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide is Cc1cc(Nc2nc(NC3C[C@H]4CC(CC(=O)N(C)C)C[C@@H](C3)N4)nc3ccsc23)n[nH]1.

What is the InChIKey of N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide?

The InChIKey is YZUOUJKZQOOHKI-IRHLINNNSA-N. The full InChI is InChI=1S/C22H30N8OS/c1-12-6-18(29-28-12)26-21-20-17(4-5-32-20)25-22(27-21)24-16-10-14-7-13(8-15(11-16)23-14)9-19(31)30(2)3/h4-6,13-16,23H,7-11H2,1-3H3,(H3,24,25,26,27,28,29)/t13?,14-,15+,16?.

What are the key properties of N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide?

N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide has a molecular weight of 454.60 g/mol, XLogP of 3.26, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide is sourced from PubChem (CID 146645794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).