tert-butyl (2S)-2-[[(3-bromo-5-pyrimidin-5-ylpyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate

C18H23BrN6O2 — CID 58247485

About tert-butyl (2S)-2-[[(3-bromo-5-pyrimidin-5-ylpyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(3-bromo-5-pyrimidin-5-ylpyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 58247485) has the molecular formula C18H23BrN6O2 and a molecular weight of 435.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3-bromo-5-pyrimidin-5-ylpyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(3-bromo-5-pyrimidin-5-ylpyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 58247485
• Molecular Formula: C18H23BrN6O2
• Molecular Weight: 435.33 g/mol
• Exact Mass: 434.11
• IUPAC Name: tert-butyl (2S)-2-[[(3-bromo-5-pyrimidin-5-ylpyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ncc(-c2cncnc2)nc1Br
• InChI: InChI=1S/C18H23BrN6O2/c1-18(2,3)27-17(26)25-6-4-5-13(25)9-22-16-15(19)24-14(10-23-16)12-7-20-11-21-8-12/h7-8,10-11,13H,4-6,9H2,1-3H3,(H,22,23)/t13-/m0/s1
• InChIKey: ZETXDKBLPWPKAH-ZDUSSCGKSA-N
• XLogP: 3.51
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.33
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-[[(3-bromo-5-pyrimidin-5-ylpyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 58247485) is tert-butyl (2S)-2-[[(3-bromo-5-pyrimidin-5-ylpyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-[[(3-bromo-5-pyrimidin-5-ylpyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CNc1ncc(-c2cncnc2)nc1Br.

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

The InChIKey is ZETXDKBLPWPKAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23BrN6O2/c1-18(2,3)27-17(26)25-6-4-5-13(25)9-22-16-15(19)24-14(10-23-16)12-7-20-11-21-8-12/h7-8,10-11,13H,4-6,9H2,1-3H3,(H,22,23)/t13-/m0/s1.

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

tert-butyl (2S)-2-[[(3-bromo-5-pyrimidin-5-ylpyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 435.33 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(3-bromo-5-pyrimidin-5-ylpyrazin-2-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58247485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).