tert-butyl 4-[[6-[6-[4-(2-methylpropoxy)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate

C33H41N7O5 — CID 172628972

About tert-butyl 4-[[6-[6-[4-(2-methylpropoxy)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[6-[6-[4-(2-methylpropoxy)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 172628972) has the molecular formula C33H41N7O5 and a molecular weight of 615.74 g/mol. Its IUPAC name is tert-butyl 4-[[6-[6-[4-(2-methylpropoxy)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[6-[6-[4-(2-methylpropoxy)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
• PubChem CID: 172628972
• Molecular Formula: C33H41N7O5
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.32
• IUPAC Name: tert-butyl 4-[[6-[6-[4-(2-methylpropoxy)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(OCC(C)C)cc3)nc2n1-c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C33H41N7O5/c1-7-17-39-30(41)26-20-34-31(35-23-11-13-24(14-12-23)43-21-22(2)3)37-29(26)40(39)27-9-8-10-28(36-27)44-25-15-18-38(19-16-25)32(42)45-33(4,5)6/h7-14,20,22,25H,1,15-19,21H2,2-6H3,(H,34,35,37)
• InChIKey: OYRRUBSNPXGDAK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 125.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	5.72
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-[4-(2-methylpropoxy)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[6-[6-[4-(2-methylpropoxy)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 172628972) is tert-butyl 4-[[6-[6-[4-(2-methylpropoxy)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[6-[6-[4-(2-methylpropoxy)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate is C=CCn1c(=O)c2cnc(Nc3ccc(OCC(C)C)cc3)nc2n1-c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)n1.

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

The InChIKey is OYRRUBSNPXGDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O5/c1-7-17-39-30(41)26-20-34-31(35-23-11-13-24(14-12-23)43-21-22(2)3)37-29(26)40(39)27-9-8-10-28(36-27)44-25-15-18-38(19-16-25)32(42)45-33(4,5)6/h7-14,20,22,25H,1,15-19,21H2,2-6H3,(H,34,35,37).

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

tert-butyl 4-[[6-[6-[4-(2-methylpropoxy)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 615.74 g/mol, XLogP of 5.72, 10 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-[4-(2-methylpropoxy)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 172628972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).