tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate

C24H28BrN7O3 — CID 144629499

About tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate (PubChem CID 144629499) has the molecular formula C24H28BrN7O3 and a molecular weight of 542.44 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
• PubChem CID: 144629499
• Molecular Formula: C24H28BrN7O3
• Molecular Weight: 542.44 g/mol
• Exact Mass: 541.14
• IUPAC Name: tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
• SMILES: [H]/N=N/C=C/COc1ccc(-c2c(Br)n(C3CCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C24H28BrN7O3/c1-24(2,3)35-23(33)31-11-9-16(13-31)32-20(25)18(19-21(26)28-14-29-22(19)32)15-5-7-17(8-6-15)34-12-4-10-30-27/h4-8,10,14,16,27H,9,11-13H2,1-3H3,(H2,26,28,29)/b10-4+,30-27+
• InChIKey: QWIPHTASUYNYCW-UMYHESIFSA-N
• XLogP: 5.55
• TPSA: 131.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate (CID 144629499) is tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate is [H]/N=N/C=C/COc1ccc(-c2c(Br)n(C3CCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c23)cc1.

What is the InChIKey of tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

The InChIKey is QWIPHTASUYNYCW-UMYHESIFSA-N. The full InChI is InChI=1S/C24H28BrN7O3/c1-24(2,3)35-23(33)31-11-9-16(13-31)32-20(25)18(19-21(26)28-14-29-22(19)32)15-5-7-17(8-6-15)34-12-4-10-30-27/h4-8,10,14,16,27H,9,11-13H2,1-3H3,(H2,26,28,29)/b10-4+,30-27+.

What are the key properties of tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate has a molecular weight of 542.44 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-amino-6-bromo-5-[4-[(E)-3-diazenylprop-2-enoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 144629499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).