1-tert-butyl-5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]isoindole-2-carboxylic acid

C29H31N7O4 — CID 137464076

About 1-tert-butyl-5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]isoindole-2-carboxylic acid

1-tert-butyl-5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]isoindole-2-carboxylic acid (PubChem CID 137464076) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is 1-tert-butyl-5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]isoindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-tert-butyl-5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]isoindole-2-carboxylic acid
• PubChem CID: 137464076
• Molecular Formula: C29H31N7O4
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.24
• IUPAC Name: 1-tert-butyl-5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]isoindole-2-carboxylic acid
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(C(C)(C)C)n(C(=O)O)cc4c3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C29H31N7O4/c1-7-13-35-25(37)20-15-30-26(33-24(20)36(35)22-10-8-9-21(32-22)29(5,6)40)31-18-11-12-19-17(14-18)16-34(27(38)39)23(19)28(2,3)4/h7-12,14-16,40H,1,13H2,2-6H3,(H,38,39)(H,30,31,33)
• InChIKey: WZRMJHHOFLNYMW-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 140.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]isoindole-2-carboxylic acid?

The IUPAC name of 1-tert-butyl-5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]isoindole-2-carboxylic acid (CID 137464076) is 1-tert-butyl-5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]isoindole-2-carboxylic acid.

What is the SMILES notation for 1-tert-butyl-5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]isoindole-2-carboxylic acid?

The canonical SMILES for 1-tert-butyl-5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]isoindole-2-carboxylic acid is C=CCn1c(=O)c2cnc(Nc3ccc4c(C(C)(C)C)n(C(=O)O)cc4c3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 1-tert-butyl-5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]isoindole-2-carboxylic acid?

The InChIKey is WZRMJHHOFLNYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-7-13-35-25(37)20-15-30-26(33-24(20)36(35)22-10-8-9-21(32-22)29(5,6)40)31-18-11-12-19-17(14-18)16-34(27(38)39)23(19)28(2,3)4/h7-12,14-16,40H,1,13H2,2-6H3,(H,38,39)(H,30,31,33).

What are the key properties of 1-tert-butyl-5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]isoindole-2-carboxylic acid?

1-tert-butyl-5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]isoindole-2-carboxylic acid has a molecular weight of 541.61 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-5-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]isoindole-2-carboxylic acid is sourced from PubChem (CID 137464076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).