4-[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]butanoic acid

C34H44N8O5 — CID 169226181

About 4-[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]butanoic acid

4-[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]butanoic acid (PubChem CID 169226181) has the molecular formula C34H44N8O5 and a molecular weight of 644.78 g/mol. Its IUPAC name is 4-[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]butanoic acid.

Molecular Properties

• Compound Name: 4-[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]butanoic acid
• PubChem CID: 169226181
• Molecular Formula: C34H44N8O5
• Molecular Weight: 644.78 g/mol
• Exact Mass: 644.34
• IUPAC Name: 4-[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]butanoic acid
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCOCCCC(=O)O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C34H44N8O5/c1-4-16-41-32(45)27-24-35-33(38-31(27)42(41)29-10-7-9-28(37-29)34(2,3)46)36-25-12-14-26(15-13-25)40-20-18-39(19-21-40)17-5-6-22-47-23-8-11-30(43)44/h4,7,9-10,12-15,24,46H,1,5-6,8,11,16-23H2,2-3H3,(H,43,44)(H,35,36,38)
• InChIKey: DNBTUBKZFQFXEM-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 150.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.78
LogP ≤ 5	3.92
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-[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]butanoic acid?

The IUPAC name of 4-[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]butanoic acid (CID 169226181) is 4-[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]butanoic acid.

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

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

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

The InChIKey is DNBTUBKZFQFXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O5/c1-4-16-41-32(45)27-24-35-33(38-31(27)42(41)29-10-7-9-28(37-29)34(2,3)46)36-25-12-14-26(15-13-25)40-20-18-39(19-21-40)17-5-6-22-47-23-8-11-30(43)44/h4,7,9-10,12-15,24,46H,1,5-6,8,11,16-23H2,2-3H3,(H,43,44)(H,35,36,38).

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

4-[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]butanoic acid has a molecular weight of 644.78 g/mol, XLogP of 3.92, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]butanoic acid is sourced from PubChem (CID 169226181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).