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

C30H35FN8O5 — CID 172629146

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

tert-butyl 4-[[6-[6-[[6-(2-fluoroethoxy)-3-pyridinyl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 172629146) has the molecular formula C30H35FN8O5 and a molecular weight of 606.66 g/mol. Its IUPAC name is tert-butyl 4-[[6-[6-[[6-(2-fluoroethoxy)-3-pyridinyl]amino]-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-[[6-(2-fluoroethoxy)-3-pyridinyl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
• PubChem CID: 172629146
• Molecular Formula: C30H35FN8O5
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.27
• IUPAC Name: tert-butyl 4-[[6-[6-[[6-(2-fluoroethoxy)-3-pyridinyl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(OCCF)nc3)nc2n1-c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C30H35FN8O5/c1-5-14-38-27(40)22-19-33-28(34-20-9-10-24(32-18-20)42-17-13-31)36-26(22)39(38)23-7-6-8-25(35-23)43-21-11-15-37(16-12-21)29(41)44-30(2,3)4/h5-10,18-19,21H,1,11-17H2,2-4H3,(H,33,34,36)
• InChIKey: YHCSWKSBCDWTAM-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 138.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[[6-(2-fluoroethoxy)-3-pyridinyl]amino]-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-[[6-(2-fluoroethoxy)-3-pyridinyl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 172629146) is tert-butyl 4-[[6-[6-[[6-(2-fluoroethoxy)-3-pyridinyl]amino]-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-[[6-(2-fluoroethoxy)-3-pyridinyl]amino]-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-[[6-(2-fluoroethoxy)-3-pyridinyl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate is C=CCn1c(=O)c2cnc(Nc3ccc(OCCF)nc3)nc2n1-c1cccc(OC2CCN(C(=O)OC(C)(C)C)CC2)n1.

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

The InChIKey is YHCSWKSBCDWTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O5/c1-5-14-38-27(40)22-19-33-28(34-20-9-10-24(32-18-20)42-17-13-31)36-26(22)39(38)23-7-6-8-25(35-23)43-21-11-15-37(16-12-21)29(41)44-30(2,3)4/h5-10,18-19,21H,1,11-17H2,2-4H3,(H,33,34,36).

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

tert-butyl 4-[[6-[6-[[6-(2-fluoroethoxy)-3-pyridinyl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 606.66 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[6-[6-[[6-(2-fluoroethoxy)-3-pyridinyl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 172629146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).