tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H29N7O3S — CID 146645004

About tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 146645004) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 146645004
• Molecular Formula: C22H29N7O3S
• Molecular Weight: 471.59 g/mol
• Exact Mass: 471.21
• IUPAC Name: tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Nc1nc(Nc3cc(CO)[nH]n3)c3ccsc3n1)C2
• InChI: InChI=1S/C22H29N7O3S/c1-22(2,3)32-21(31)29-14-4-5-15(29)9-12(8-14)23-20-25-18(16-6-7-33-19(16)26-20)24-17-10-13(11-30)27-28-17/h6-7,10,12,14-15,30H,4-5,8-9,11H2,1-3H3,(H3,23,24,25,26,27,28)/t12?,14-,15+
• InChIKey: JRLODJAWTYBJKJ-LQDVMPOASA-N
• XLogP: 3.99
• TPSA: 128.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.59
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 146645004) is tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Nc1nc(Nc3cc(CO)[nH]n3)c3ccsc3n1)C2.

What is the InChIKey of tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is JRLODJAWTYBJKJ-LQDVMPOASA-N. The full InChI is InChI=1S/C22H29N7O3S/c1-22(2,3)32-21(31)29-14-4-5-15(29)9-12(8-14)23-20-25-18(16-6-7-33-19(16)26-20)24-17-10-13(11-30)27-28-17/h6-7,10,12,14-15,30H,4-5,8-9,11H2,1-3H3,(H3,23,24,25,26,27,28)/t12?,14-,15+.

What are the key properties of tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 471.59 g/mol, XLogP of 3.99, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 146645004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).