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

C21H28N8OS — CID 146645748

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

2-(ethylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 146645748) has the molecular formula C21H28N8OS and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-(ethylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

• Compound Name: 2-(ethylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
• PubChem CID: 146645748
• Molecular Formula: C21H28N8OS
• Molecular Weight: 440.58 g/mol
• Exact Mass: 440.21
• IUPAC Name: 2-(ethylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
• SMILES: CCNCC(=O)N1[C@@H]2CC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)c3ccsc3n1)C2
• InChI: InChI=1S/C21H28N8OS/c1-3-22-11-18(30)29-14-4-5-15(29)10-13(9-14)23-21-25-19(16-6-7-31-20(16)26-21)24-17-8-12(2)27-28-17/h6-8,13-15,22H,3-5,9-11H2,1-2H3,(H3,23,24,25,26,27,28)/t13?,14-,15+
• InChIKey: NLZLQNHSPSUAPB-GOOCMWNKSA-N
• XLogP: 3.01
• TPSA: 110.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.58
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(ethylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 146645748) is 2-(ethylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

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

The canonical SMILES for 2-(ethylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is CCNCC(=O)N1[C@@H]2CC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)c3ccsc3n1)C2.

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

The InChIKey is NLZLQNHSPSUAPB-GOOCMWNKSA-N. The full InChI is InChI=1S/C21H28N8OS/c1-3-22-11-18(30)29-14-4-5-15(29)10-13(9-14)23-21-25-19(16-6-7-31-20(16)26-21)24-17-8-12(2)27-28-17/h6-8,13-15,22H,3-5,9-11H2,1-2H3,(H3,23,24,25,26,27,28)/t13?,14-,15+.

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

2-(ethylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 440.58 g/mol, XLogP of 3.01, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethylamino)-1-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 146645748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).