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

C25H32N6O4S — CID 172628766

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

tert-butyl 2-methyl-4-[[6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 172628766) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-[[6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-methyl-4-[[6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
• PubChem CID: 172628766
• Molecular Formula: C25H32N6O4S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.22
• IUPAC Name: tert-butyl 2-methyl-4-[[6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate
• SMILES: C=CCn1c(=O)c2cnc(SC)nc2n1-c1cccc(OC2CCN(C(=O)OC(C)(C)C)C(C)C2)n1
• InChI: InChI=1S/C25H32N6O4S/c1-7-12-30-22(32)18-15-26-23(36-6)28-21(18)31(30)19-9-8-10-20(27-19)34-17-11-13-29(16(2)14-17)24(33)35-25(3,4)5/h7-10,15-17H,1,11-14H2,2-6H3
• InChIKey: ZDLBJAHWWDSSCI-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 104.37 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
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 tert-butyl 2-methyl-4-[[6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-methyl-4-[[6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 172628766) is tert-butyl 2-methyl-4-[[6-(6-methylsulfanyl-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 2-methyl-4-[[6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-methyl-4-[[6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate is C=CCn1c(=O)c2cnc(SC)nc2n1-c1cccc(OC2CCN(C(=O)OC(C)(C)C)C(C)C2)n1.

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

The InChIKey is ZDLBJAHWWDSSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-7-12-30-22(32)18-15-26-23(36-6)28-21(18)31(30)19-9-8-10-20(27-19)34-17-11-13-29(16(2)14-17)24(33)35-25(3,4)5/h7-10,15-17H,1,11-14H2,2-6H3.

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

tert-butyl 2-methyl-4-[[6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 512.64 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-methyl-4-[[6-(6-methylsulfanyl-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 172628766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).