tert-butyl 2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]acetate

C36H48N8O5 — CID 169226115

About tert-butyl 2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]acetate

tert-butyl 2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]acetate (PubChem CID 169226115) has the molecular formula C36H48N8O5 and a molecular weight of 672.83 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]acetate
• PubChem CID: 169226115
• Molecular Formula: C36H48N8O5
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.37
• IUPAC Name: tert-butyl 2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]acetate
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCOCC(=O)OC(C)(C)C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C36H48N8O5/c1-7-17-43-33(46)28-24-37-34(40-32(28)44(43)30-12-10-11-29(39-30)36(5,6)47)38-26-13-15-27(16-14-26)42-21-19-41(20-22-42)18-8-9-23-48-25-31(45)49-35(2,3)4/h7,10-16,24,47H,1,8-9,17-23,25H2,2-6H3,(H,37,38,40)
• InChIKey: OMTKQKCRENBDPW-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 139.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]acetate?

The IUPAC name of tert-butyl 2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]acetate (CID 169226115) is tert-butyl 2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]acetate.

What is the SMILES notation for tert-butyl 2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]acetate?

The canonical SMILES for tert-butyl 2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]acetate is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCOCC(=O)OC(C)(C)C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of tert-butyl 2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]acetate?

The InChIKey is OMTKQKCRENBDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N8O5/c1-7-17-43-33(46)28-24-37-34(40-32(28)44(43)30-12-10-11-29(39-30)36(5,6)47)38-26-13-15-27(16-14-26)42-21-19-41(20-22-42)18-8-9-23-48-25-31(45)49-35(2,3)4/h7,10-16,24,47H,1,8-9,17-23,25H2,2-6H3,(H,37,38,40).

What are the key properties of tert-butyl 2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]acetate?

tert-butyl 2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]acetate has a molecular weight of 672.83 g/mol, XLogP of 4.39, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]butoxy]acetate is sourced from PubChem (CID 169226115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).