tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate

C28H36N6O3 — CID 71113692

About tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 71113692) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 71113692
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1
• InChI: InChI=1S/C28H36N6O3/c1-28(2,3)37-27(35)34-12-4-5-20(19-34)18-31-26-25-24(29-10-11-30-25)17-23(32-26)21-6-8-22(9-7-21)33-13-15-36-16-14-33/h6-11,17,20H,4-5,12-16,18-19H2,1-3H3,(H,31,32)
• InChIKey: DCEVHFAXDJHXRV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate (CID 71113692) is tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3nccnc23)C1.

What is the InChIKey of tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is DCEVHFAXDJHXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-28(2,3)37-27(35)34-12-4-5-20(19-34)18-31-26-25-24(29-10-11-30-25)17-23(32-26)21-6-8-22(9-7-21)33-13-15-36-16-14-33/h6-11,17,20H,4-5,12-16,18-19H2,1-3H3,(H,31,32).

What are the key properties of tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 504.64 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71113692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).