tert-butyl 4-[6-[6-(2-methoxyanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate

C29H34N8O4 — CID 170286352

About tert-butyl 4-[6-[6-(2-methoxyanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[6-(2-methoxyanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 170286352) has the molecular formula C29H34N8O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is tert-butyl 4-[6-[6-(2-methoxyanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[6-(2-methoxyanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 170286352
• Molecular Formula: C29H34N8O4
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.27
• IUPAC Name: tert-butyl 4-[6-[6-(2-methoxyanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccccc3OC)nc2n1-c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C29H34N8O4/c1-6-14-36-26(38)20-19-30-27(31-21-10-7-8-11-22(21)40-5)33-25(20)37(36)24-13-9-12-23(32-24)34-15-17-35(18-16-34)28(39)41-29(2,3)4/h6-13,19H,1,14-18H2,2-5H3,(H,30,31,33)
• InChIKey: OLPIQVZFRPFJAW-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 119.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[6-(2-methoxyanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[6-(2-methoxyanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 170286352) is tert-butyl 4-[6-[6-(2-methoxyanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[6-(2-methoxyanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[6-(2-methoxyanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate is C=CCn1c(=O)c2cnc(Nc3ccccc3OC)nc2n1-c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl 4-[6-[6-(2-methoxyanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is OLPIQVZFRPFJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O4/c1-6-14-36-26(38)20-19-30-27(31-21-10-7-8-11-22(21)40-5)33-25(20)37(36)24-13-9-12-23(32-24)34-15-17-35(18-16-34)28(39)41-29(2,3)4/h6-13,19H,1,14-18H2,2-5H3,(H,30,31,33).

What are the key properties of tert-butyl 4-[6-[6-(2-methoxyanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[6-(2-methoxyanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 558.64 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[6-(2-methoxyanilino)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 170286352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).