tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate

C26H31N5O4 — CID 58247499

About tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 58247499) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 58247499
• Molecular Formula: C26H31N5O4
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.24
• IUPAC Name: tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(Oc2nc(-c3cccnc3)cnc2NC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C26H31N5O4/c1-26(2,3)35-25(32)31-14-6-8-19(31)16-28-23-24(34-21-11-9-20(33-4)10-12-21)30-22(17-29-23)18-7-5-13-27-15-18/h5,7,9-13,15,17,19H,6,8,14,16H2,1-4H3,(H,28,29)/t19-/m0/s1
• InChIKey: QKLNGMGITQRRIZ-IBGZPJMESA-N
• XLogP: 5.15
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 58247499) is tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate is COc1ccc(Oc2nc(-c3cccnc3)cnc2NC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is QKLNGMGITQRRIZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31N5O4/c1-26(2,3)35-25(32)31-14-6-8-19(31)16-28-23-24(34-21-11-9-20(33-4)10-12-21)30-22(17-29-23)18-7-5-13-27-15-18/h5,7,9-13,15,17,19H,6,8,14,16H2,1-4H3,(H,28,29)/t19-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58247499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).