tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate

C23H29N7O5 — CID 175669226

About tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate (PubChem CID 175669226) has the molecular formula C23H29N7O5 and a molecular weight of 483.53 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate
• PubChem CID: 175669226
• Molecular Formula: C23H29N7O5
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.22
• IUPAC Name: tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCOCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
• InChI: InChI=1S/C23H29N7O5/c1-23(2,3)35-17(31)6-8-32-10-11-33-9-7-30-21-18(20(24)26-13-27-21)19(29-30)14-4-5-16-15(12-14)28-22(25)34-16/h4-5,12-13H,6-11H2,1-3H3,(H2,25,28)(H2,24,26,27)
• InChIKey: ABKOFDBCVHOVDL-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 166.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate (CID 175669226) is tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCn1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21.

What is the InChIKey of tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate?

The InChIKey is ABKOFDBCVHOVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O5/c1-23(2,3)35-17(31)6-8-32-10-11-33-9-7-30-21-18(20(24)26-13-27-21)19(29-30)14-4-5-16-15(12-14)28-22(25)34-16/h4-5,12-13H,6-11H2,1-3H3,(H2,25,28)(H2,24,26,27).

What are the key properties of tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate has a molecular weight of 483.53 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 175669226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).