tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H33N7O3S — CID 146645290

About tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 146645290) has the molecular formula C24H33N7O3S and a molecular weight of 499.64 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]-methylamino]-9-azabicyclo[3.3.1]nonane-9-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]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 146645290
• Molecular Formula: C24H33N7O3S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.24
• IUPAC Name: tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: CN(c1nc(Nc2cc(CO)[nH]n2)c2ccsc2n1)C1C[C@H]2CCC[C@@H](C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H33N7O3S/c1-24(2,3)34-23(33)31-15-6-5-7-16(31)12-17(11-15)30(4)22-26-20(18-8-9-35-21(18)27-22)25-19-10-14(13-32)28-29-19/h8-10,15-17,32H,5-7,11-13H2,1-4H3,(H2,25,26,27,28,29)/t15-,16+,17?
• InChIKey: KWIQOOANCPKIKC-SJPCQFCGSA-N
• XLogP: 4.41
• TPSA: 119.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
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]-methylamino]-9-azabicyclo[3.3.1]nonane-9-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]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 146645290) is tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-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]-methylamino]-9-azabicyclo[3.3.1]nonane-9-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]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CN(c1nc(Nc2cc(CO)[nH]n2)c2ccsc2n1)C1C[C@H]2CCC[C@@H](C1)N2C(=O)OC(C)(C)C.

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]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is KWIQOOANCPKIKC-SJPCQFCGSA-N. The full InChI is InChI=1S/C24H33N7O3S/c1-24(2,3)34-23(33)31-15-6-5-7-16(31)12-17(11-15)30(4)22-26-20(18-8-9-35-21(18)27-22)25-19-10-14(13-32)28-29-19/h8-10,15-17,32H,5-7,11-13H2,1-4H3,(H2,25,26,27,28,29)/t15-,16+,17?.

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]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?

tert-butyl (1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 499.64 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 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]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 146645290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).