tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid

C40H48Cl2N14O4 — CID 87100145

About tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid

tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 87100145) has the molecular formula C40H48Cl2N14O4 and a molecular weight of 859.82 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 87100145
• Molecular Formula: C40H48Cl2N14O4
• Molecular Weight: 859.82 g/mol
• Exact Mass: 858.34
• IUPAC Name: tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: CC(C)(C)C1C(Nc2cncc(-n3cnc4cnc(Cl)cc43)n2)CCCN1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2cncc(-n3cnc4cc(Cl)ncc43)n2)C1
• InChI: InChI=1S/2C20H24ClN7O2/c1-20(2,3)30-19(29)27-6-4-5-13(11-27)25-17-9-22-10-18(26-17)28-12-24-14-7-16(21)23-8-15(14)28;1-20(2,3)18-12(5-4-6-27(18)19(29)30)25-16-9-22-10-17(26-16)28-11-24-13-8-23-15(21)7-14(13)28/h7-10,12-13H,4-6,11H2,1-3H3,(H,25,26);7-12,18H,4-6H2,1-3H3,(H,25,26)(H,29,30)/t13-;/m1./s1
• InChIKey: UIWGCZWVQJHWLU-BTQNPOSSSA-N
• XLogP: 7.51
• TPSA: 207.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.82
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid (CID 87100145) is tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid is CC(C)(C)C1C(Nc2cncc(-n3cnc4cnc(Cl)cc43)n2)CCCN1C(=O)O.CC(C)(C)OC(=O)N1CCC[C@@H](Nc2cncc(-n3cnc4cc(Cl)ncc43)n2)C1.

What is the InChIKey of tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is UIWGCZWVQJHWLU-BTQNPOSSSA-N. The full InChI is InChI=1S/2C20H24ClN7O2/c1-20(2,3)30-19(29)27-6-4-5-13(11-27)25-17-9-22-10-18(26-17)28-12-24-14-7-16(21)23-8-15(14)28;1-20(2,3)18-12(5-4-6-27(18)19(29)30)25-16-9-22-10-17(26-16)28-11-24-13-8-23-15(21)7-14(13)28/h7-10,12-13H,4-6,11H2,1-3H3,(H,25,26);7-12,18H,4-6H2,1-3H3,(H,25,26)(H,29,30)/t13-;/m1./s1.

What are the key properties of tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid?

tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 859.82 g/mol, XLogP of 7.51, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 87100145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).