tert-butyl formate;N,N-dimethyl-2-[2-[4-(1-methylpiperidin-4-yl)oxypyrazolo[5,4-d]pyrimidin-1-yl]-5-methylsulfanylphenoxy]ethanamine

C27H40N6O4S — CID 142990323

About tert-butyl formate;N,N-dimethyl-2-[2-[4-(1-methylpiperidin-4-yl)oxypyrazolo[5,4-d]pyrimidin-1-yl]-5-methylsulfanylphenoxy]ethanamine

tert-butyl formate;N,N-dimethyl-2-[2-[4-(1-methylpiperidin-4-yl)oxypyrazolo[5,4-d]pyrimidin-1-yl]-5-methylsulfanylphenoxy]ethanamine (PubChem CID 142990323) has the molecular formula C27H40N6O4S and a molecular weight of 544.72 g/mol. Its IUPAC name is tert-butyl formate;N,N-dimethyl-2-[2-[4-(1-methylpiperidin-4-yl)oxypyrazolo[5,4-d]pyrimidin-1-yl]-5-methylsulfanylphenoxy]ethanamine.

Molecular Properties

• Compound Name: tert-butyl formate;N,N-dimethyl-2-[2-[4-(1-methylpiperidin-4-yl)oxypyrazolo[5,4-d]pyrimidin-1-yl]-5-methylsulfanylphenoxy]ethanamine
• PubChem CID: 142990323
• Molecular Formula: C27H40N6O4S
• Molecular Weight: 544.72 g/mol
• Exact Mass: 544.28
• IUPAC Name: tert-butyl formate;N,N-dimethyl-2-[2-[4-(1-methylpiperidin-4-yl)oxypyrazolo[5,4-d]pyrimidin-1-yl]-5-methylsulfanylphenoxy]ethanamine
• SMILES: CC(C)(C)OC=O.CSc1ccc(-n2ncc3c(OC4CCN(C)CC4)ncnc32)c(OCCN(C)C)c1
• InChI: InChI=1S/C22H30N6O2S.C5H10O2/c1-26(2)11-12-29-20-13-17(31-4)5-6-19(20)28-21-18(14-25-28)22(24-15-23-21)30-16-7-9-27(3)10-8-16;1-5(2,3)7-4-6/h5-6,13-16H,7-12H2,1-4H3;4H,1-3H3
• InChIKey: JWJVZTGETZDJBX-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 94.84 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.72
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;N,N-dimethyl-2-[2-[4-(1-methylpiperidin-4-yl)oxypyrazolo[5,4-d]pyrimidin-1-yl]-5-methylsulfanylphenoxy]ethanamine?

The IUPAC name of tert-butyl formate;N,N-dimethyl-2-[2-[4-(1-methylpiperidin-4-yl)oxypyrazolo[5,4-d]pyrimidin-1-yl]-5-methylsulfanylphenoxy]ethanamine (CID 142990323) is tert-butyl formate;N,N-dimethyl-2-[2-[4-(1-methylpiperidin-4-yl)oxypyrazolo[5,4-d]pyrimidin-1-yl]-5-methylsulfanylphenoxy]ethanamine.

What is the SMILES notation for tert-butyl formate;N,N-dimethyl-2-[2-[4-(1-methylpiperidin-4-yl)oxypyrazolo[5,4-d]pyrimidin-1-yl]-5-methylsulfanylphenoxy]ethanamine?

The canonical SMILES for tert-butyl formate;N,N-dimethyl-2-[2-[4-(1-methylpiperidin-4-yl)oxypyrazolo[5,4-d]pyrimidin-1-yl]-5-methylsulfanylphenoxy]ethanamine is CC(C)(C)OC=O.CSc1ccc(-n2ncc3c(OC4CCN(C)CC4)ncnc32)c(OCCN(C)C)c1.

What is the InChIKey of tert-butyl formate;N,N-dimethyl-2-[2-[4-(1-methylpiperidin-4-yl)oxypyrazolo[5,4-d]pyrimidin-1-yl]-5-methylsulfanylphenoxy]ethanamine?

The InChIKey is JWJVZTGETZDJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S.C5H10O2/c1-26(2)11-12-29-20-13-17(31-4)5-6-19(20)28-21-18(14-25-28)22(24-15-23-21)30-16-7-9-27(3)10-8-16;1-5(2,3)7-4-6/h5-6,13-16H,7-12H2,1-4H3;4H,1-3H3.

What are the key properties of tert-butyl formate;N,N-dimethyl-2-[2-[4-(1-methylpiperidin-4-yl)oxypyrazolo[5,4-d]pyrimidin-1-yl]-5-methylsulfanylphenoxy]ethanamine?

tert-butyl formate;N,N-dimethyl-2-[2-[4-(1-methylpiperidin-4-yl)oxypyrazolo[5,4-d]pyrimidin-1-yl]-5-methylsulfanylphenoxy]ethanamine has a molecular weight of 544.72 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl formate;N,N-dimethyl-2-[2-[4-(1-methylpiperidin-4-yl)oxypyrazolo[5,4-d]pyrimidin-1-yl]-5-methylsulfanylphenoxy]ethanamine is sourced from PubChem (CID 142990323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).