4-[2-[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]ethoxy]butanoic acid

C32H40N8O5 — CID 169226209

About 4-[2-[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]ethoxy]butanoic acid

4-[2-[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]ethoxy]butanoic acid (PubChem CID 169226209) has the molecular formula C32H40N8O5 and a molecular weight of 616.72 g/mol. Its IUPAC name is 4-[2-[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]ethoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[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]ethoxy]butanoic acid
• PubChem CID: 169226209
• Molecular Formula: C32H40N8O5
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.31
• IUPAC Name: 4-[2-[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]ethoxy]butanoic acid
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCOCCCC(=O)O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C32H40N8O5/c1-4-14-39-30(43)25-22-33-31(36-29(25)40(39)27-8-5-7-26(35-27)32(2,3)44)34-23-10-12-24(13-11-23)38-17-15-37(16-18-38)19-21-45-20-6-9-28(41)42/h4-5,7-8,10-13,22,44H,1,6,9,14-21H2,2-3H3,(H,41,42)(H,33,34,36)
• InChIKey: LWBOVEQFKBYTEF-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 150.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 4-[2-[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]ethoxy]butanoic acid?

The IUPAC name of 4-[2-[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]ethoxy]butanoic acid (CID 169226209) is 4-[2-[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]ethoxy]butanoic acid.

What is the SMILES notation for 4-[2-[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]ethoxy]butanoic acid?

The canonical SMILES for 4-[2-[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]ethoxy]butanoic acid is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCOCCCC(=O)O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 4-[2-[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]ethoxy]butanoic acid?

The InChIKey is LWBOVEQFKBYTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O5/c1-4-14-39-30(43)25-22-33-31(36-29(25)40(39)27-8-5-7-26(35-27)32(2,3)44)34-23-10-12-24(13-11-23)38-17-15-37(16-18-38)19-21-45-20-6-9-28(41)42/h4-5,7-8,10-13,22,44H,1,6,9,14-21H2,2-3H3,(H,41,42)(H,33,34,36).

What are the key properties of 4-[2-[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]ethoxy]butanoic acid?

4-[2-[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]ethoxy]butanoic acid has a molecular weight of 616.72 g/mol, XLogP of 3.14, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[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]ethoxy]butanoic acid is sourced from PubChem (CID 169226209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).