tert-butyl 3-[6-[4-[3-[6-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]pyrazin-2-yl]azetidine-1-carbonyl]oxy-4-methylpentan-2-yl]-5-[[methyl(3-methylhexyl)amino]methylideneamino]pyrazin-2-yl]azetidine-1-carboxylate

C45H66N12O4 — CID 123199262

About tert-butyl 3-[6-[4-[3-[6-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]pyrazin-2-yl]azetidine-1-carbonyl]oxy-4-methylpentan-2-yl]-5-[[methyl(3-methylhexyl)amino]methylideneamino]pyrazin-2-yl]azetidine-1-carboxylate

tert-butyl 3-[6-[4-[3-[6-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]pyrazin-2-yl]azetidine-1-carbonyl]oxy-4-methylpentan-2-yl]-5-[[methyl(3-methylhexyl)amino]methylideneamino]pyrazin-2-yl]azetidine-1-carboxylate (PubChem CID 123199262) has the molecular formula C45H66N12O4 and a molecular weight of 839.10 g/mol. Its IUPAC name is tert-butyl 3-[6-[4-[3-[6-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]pyrazin-2-yl]azetidine-1-carbonyl]oxy-4-methylpentan-2-yl]-5-[[methyl(3-methylhexyl)amino]methylideneamino]pyrazin-2-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-[4-[3-[6-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]pyrazin-2-yl]azetidine-1-carbonyl]oxy-4-methylpentan-2-yl]-5-[[methyl(3-methylhexyl)amino]methylideneamino]pyrazin-2-yl]azetidine-1-carboxylate
• PubChem CID: 123199262
• Molecular Formula: C45H66N12O4
• Molecular Weight: 839.10 g/mol
• Exact Mass: 838.53
• IUPAC Name: tert-butyl 3-[6-[4-[3-[6-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]pyrazin-2-yl]azetidine-1-carbonyl]oxy-4-methylpentan-2-yl]-5-[[methyl(3-methylhexyl)amino]methylideneamino]pyrazin-2-yl]azetidine-1-carboxylate
• SMILES: CCCC(C)CCN(C)/C=N/c1ncc(C2CN(C(=O)OC(C)(C)C)C2)nc1C(C)CC(C)(C)OC(=O)N1CC(c2cnc(N(C)c3cc4c(cn3)ncn4C)c(CC)n2)C1
• InChI: InChI=1S/C45H66N12O4/c1-13-15-29(3)16-17-53(10)27-50-40-39(52-35(20-47-40)32-25-56(26-32)42(58)60-44(5,6)7)30(4)19-45(8,9)61-43(59)57-23-31(24-57)34-21-48-41(33(14-2)51-34)55(12)38-18-37-36(22-46-38)49-28-54(37)11/h18,20-22,27-32H,13-17,19,23-26H2,1-12H3/b50-27+
• InChIKey: YMJAQQVMVANLMP-RHLQXERGSA-N
• XLogP: 8.14
• TPSA: 160.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.10
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[4-[3-[6-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]pyrazin-2-yl]azetidine-1-carbonyl]oxy-4-methylpentan-2-yl]-5-[[methyl(3-methylhexyl)amino]methylideneamino]pyrazin-2-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[6-[4-[3-[6-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]pyrazin-2-yl]azetidine-1-carbonyl]oxy-4-methylpentan-2-yl]-5-[[methyl(3-methylhexyl)amino]methylideneamino]pyrazin-2-yl]azetidine-1-carboxylate (CID 123199262) is tert-butyl 3-[6-[4-[3-[6-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]pyrazin-2-yl]azetidine-1-carbonyl]oxy-4-methylpentan-2-yl]-5-[[methyl(3-methylhexyl)amino]methylideneamino]pyrazin-2-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-[4-[3-[6-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]pyrazin-2-yl]azetidine-1-carbonyl]oxy-4-methylpentan-2-yl]-5-[[methyl(3-methylhexyl)amino]methylideneamino]pyrazin-2-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[6-[4-[3-[6-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]pyrazin-2-yl]azetidine-1-carbonyl]oxy-4-methylpentan-2-yl]-5-[[methyl(3-methylhexyl)amino]methylideneamino]pyrazin-2-yl]azetidine-1-carboxylate is CCCC(C)CCN(C)/C=N/c1ncc(C2CN(C(=O)OC(C)(C)C)C2)nc1C(C)CC(C)(C)OC(=O)N1CC(c2cnc(N(C)c3cc4c(cn3)ncn4C)c(CC)n2)C1.

What is the InChIKey of tert-butyl 3-[6-[4-[3-[6-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]pyrazin-2-yl]azetidine-1-carbonyl]oxy-4-methylpentan-2-yl]-5-[[methyl(3-methylhexyl)amino]methylideneamino]pyrazin-2-yl]azetidine-1-carboxylate?

The InChIKey is YMJAQQVMVANLMP-RHLQXERGSA-N. The full InChI is InChI=1S/C45H66N12O4/c1-13-15-29(3)16-17-53(10)27-50-40-39(52-35(20-47-40)32-25-56(26-32)42(58)60-44(5,6)7)30(4)19-45(8,9)61-43(59)57-23-31(24-57)34-21-48-41(33(14-2)51-34)55(12)38-18-37-36(22-46-38)49-28-54(37)11/h18,20-22,27-32H,13-17,19,23-26H2,1-12H3/b50-27+.

What are the key properties of tert-butyl 3-[6-[4-[3-[6-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]pyrazin-2-yl]azetidine-1-carbonyl]oxy-4-methylpentan-2-yl]-5-[[methyl(3-methylhexyl)amino]methylideneamino]pyrazin-2-yl]azetidine-1-carboxylate?

tert-butyl 3-[6-[4-[3-[6-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]pyrazin-2-yl]azetidine-1-carbonyl]oxy-4-methylpentan-2-yl]-5-[[methyl(3-methylhexyl)amino]methylideneamino]pyrazin-2-yl]azetidine-1-carboxylate has a molecular weight of 839.10 g/mol, XLogP of 8.14, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[4-[3-[6-ethyl-5-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]pyrazin-2-yl]azetidine-1-carbonyl]oxy-4-methylpentan-2-yl]-5-[[methyl(3-methylhexyl)amino]methylideneamino]pyrazin-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 123199262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).