2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C22H30N8OS — CID 167341871

About 2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 167341871) has the molecular formula C22H30N8OS and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

• Compound Name: 2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
• PubChem CID: 167341871
• Molecular Formula: C22H30N8OS
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.23
• IUPAC Name: 2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
• SMILES: Cc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)CN(C)C)nc3cc(C)sc23)n[nH]1
• InChI: InChI=1S/C22H30N8OS/c1-12-7-18(28-27-12)25-21-20-17(8-13(2)32-20)24-22(26-21)23-14-9-15-5-6-16(10-14)30(15)19(31)11-29(3)4/h7-8,14-16H,5-6,9-11H2,1-4H3,(H3,23,24,25,26,27,28)/t14?,15-,16+
• InChIKey: RJLSYHGKGQEJPJ-MQVJKMGUSA-N
• XLogP: 3.27
• TPSA: 102.07 Ų
• H-Bond Donors: 3
• 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	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

The IUPAC name of 2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 167341871) is 2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

What is the SMILES notation for 2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

The canonical SMILES for 2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is Cc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)CN(C)C)nc3cc(C)sc23)n[nH]1.

What is the InChIKey of 2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

The InChIKey is RJLSYHGKGQEJPJ-MQVJKMGUSA-N. The full InChI is InChI=1S/C22H30N8OS/c1-12-7-18(28-27-12)25-21-20-17(8-13(2)32-20)24-22(26-21)23-14-9-15-5-6-16(10-14)30(15)19(31)11-29(3)4/h7-8,14-16H,5-6,9-11H2,1-4H3,(H3,23,24,25,26,27,28)/t14?,15-,16+.

What are the key properties of 2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 454.60 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 167341871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).