7-[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]heptanoic acid

C33H42N8O4 — CID 169226190

About 7-[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]heptanoic acid

7-[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]heptanoic acid (PubChem CID 169226190) has the molecular formula C33H42N8O4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 7-[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]heptanoic acid.

Molecular Properties

• Compound Name: 7-[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]heptanoic acid
• PubChem CID: 169226190
• Molecular Formula: C33H42N8O4
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.33
• IUPAC Name: 7-[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]heptanoic acid
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCCCC(=O)O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C33H42N8O4/c1-4-17-40-31(44)26-23-34-32(37-30(26)41(40)28-11-9-10-27(36-28)33(2,3)45)35-24-13-15-25(16-14-24)39-21-19-38(20-22-39)18-8-6-5-7-12-29(42)43/h4,9-11,13-16,23,45H,1,5-8,12,17-22H2,2-3H3,(H,42,43)(H,34,35,37)
• InChIKey: CAIWTVCGLGQSFG-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 141.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 7-[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]heptanoic acid?

The IUPAC name of 7-[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]heptanoic acid (CID 169226190) is 7-[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]heptanoic acid.

What is the SMILES notation for 7-[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]heptanoic acid?

The canonical SMILES for 7-[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]heptanoic acid is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCCCC(=O)O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 7-[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]heptanoic acid?

The InChIKey is CAIWTVCGLGQSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O4/c1-4-17-40-31(44)26-23-34-32(37-30(26)41(40)28-11-9-10-27(36-28)33(2,3)45)35-24-13-15-25(16-14-24)39-21-19-38(20-22-39)18-8-6-5-7-12-29(42)43/h4,9-11,13-16,23,45H,1,5-8,12,17-22H2,2-3H3,(H,42,43)(H,34,35,37).

What are the key properties of 7-[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]heptanoic acid?

7-[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]heptanoic acid has a molecular weight of 614.75 g/mol, XLogP of 4.29, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[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]heptanoic acid is sourced from PubChem (CID 169226190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).