tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate

C26H33N5O4S — CID 90107060

About tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate

tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate (PubChem CID 90107060) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate
• PubChem CID: 90107060
• Molecular Formula: C26H33N5O4S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.23
• IUPAC Name: tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate
• SMILES: CSCCOc1ccc(-c2cc3nccnc3c(NCC3CN(C(=O)OC(C)(C)C)CCO3)n2)cc1
• InChI: InChI=1S/C26H33N5O4S/c1-26(2,3)35-25(32)31-11-12-33-20(17-31)16-29-24-23-22(27-9-10-28-23)15-21(30-24)18-5-7-19(8-6-18)34-13-14-36-4/h5-10,15,20H,11-14,16-17H2,1-4H3,(H,29,30)
• InChIKey: RNLLWEBRRONRPM-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate (CID 90107060) is tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate is CSCCOc1ccc(-c2cc3nccnc3c(NCC3CN(C(=O)OC(C)(C)C)CCO3)n2)cc1.

What is the InChIKey of tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate?

The InChIKey is RNLLWEBRRONRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-26(2,3)35-25(32)31-11-12-33-20(17-31)16-29-24-23-22(27-9-10-28-23)15-21(30-24)18-5-7-19(8-6-18)34-13-14-36-4/h5-10,15,20H,11-14,16-17H2,1-4H3,(H,29,30).

What are the key properties of tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate?

tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate has a molecular weight of 511.65 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[7-[4-(2-methylsulfanylethoxy)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 90107060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).