tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate

C27H36N8O4 — CID 155343165

About tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate (PubChem CID 155343165) has the molecular formula C27H36N8O4 and a molecular weight of 536.64 g/mol. Its IUPAC name is tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate
• PubChem CID: 155343165
• Molecular Formula: C27H36N8O4
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.29
• IUPAC Name: tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate
• SMILES: Cc1cccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CN(C(=O)NC2CN(C(=O)OC(C)(C)C)C2)C3)c1
• InChI: InChI=1S/C27H36N8O4/c1-18-6-5-7-19(12-18)13-28-32-24-30-22-17-34(16-21(22)23(31-24)33-8-10-38-11-9-33)25(36)29-20-14-35(15-20)26(37)39-27(2,3)4/h5-7,12-13,20H,8-11,14-17H2,1-4H3,(H,29,36)(H,30,31,32)/b28-13+
• InChIKey: ZWHKRIHHLNRZJI-XODNFHPESA-N
• XLogP: 2.71
• TPSA: 124.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate (CID 155343165) is tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate is Cc1cccc(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CN(C(=O)NC2CN(C(=O)OC(C)(C)C)C2)C3)c1.

What is the InChIKey of tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate?

The InChIKey is ZWHKRIHHLNRZJI-XODNFHPESA-N. The full InChI is InChI=1S/C27H36N8O4/c1-18-6-5-7-19(12-18)13-28-32-24-30-22-17-34(16-21(22)23(31-24)33-8-10-38-11-9-33)25(36)29-20-14-35(15-20)26(37)39-27(2,3)4/h5-7,12-13,20H,8-11,14-17H2,1-4H3,(H,29,36)(H,30,31,32)/b28-13+.

What are the key properties of tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate?

tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate has a molecular weight of 536.64 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 155343165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).