N'-(3-bromophenyl)-N-cyano-5-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide

C20H19BrN8 — CID 44542472

About N'-(3-bromophenyl)-N-cyano-5-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide

N'-(3-bromophenyl)-N-cyano-5-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide (PubChem CID 44542472) has the molecular formula C20H19BrN8 and a molecular weight of 451.33 g/mol. Its IUPAC name is N'-(3-bromophenyl)-N-cyano-5-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromophenyl)-N-cyano-5-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide
• PubChem CID: 44542472
• Molecular Formula: C20H19BrN8
• Molecular Weight: 451.33 g/mol
• Exact Mass: 450.09
• IUPAC Name: N'-(3-bromophenyl)-N-cyano-5-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide
• SMILES: Cc1c[nH]c2ncnc(N3CC4CC3CN4/C(=N/c3cccc(Br)c3)NC#N)c12
• InChI: InChI=1S/C20H19BrN8/c1-12-7-23-18-17(12)19(26-11-25-18)28-8-16-6-15(28)9-29(16)20(24-10-22)27-14-4-2-3-13(21)5-14/h2-5,7,11,15-16H,6,8-9H2,1H3,(H,24,27)(H,23,25,26)
• InChIKey: BLMCSSLGKGQBHN-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 96.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.33
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromophenyl)-N-cyano-5-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide?

The IUPAC name of N'-(3-bromophenyl)-N-cyano-5-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide (CID 44542472) is N'-(3-bromophenyl)-N-cyano-5-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide.

What is the SMILES notation for N'-(3-bromophenyl)-N-cyano-5-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide?

The canonical SMILES for N'-(3-bromophenyl)-N-cyano-5-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide is Cc1c[nH]c2ncnc(N3CC4CC3CN4/C(=N/c3cccc(Br)c3)NC#N)c12.

What is the InChIKey of N'-(3-bromophenyl)-N-cyano-5-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide?

The InChIKey is BLMCSSLGKGQBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN8/c1-12-7-23-18-17(12)19(26-11-25-18)28-8-16-6-15(28)9-29(16)20(24-10-22)27-14-4-2-3-13(21)5-14/h2-5,7,11,15-16H,6,8-9H2,1H3,(H,24,27)(H,23,25,26).

What are the key properties of N'-(3-bromophenyl)-N-cyano-5-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide?

N'-(3-bromophenyl)-N-cyano-5-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide has a molecular weight of 451.33 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromophenyl)-N-cyano-5-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboximidamide is sourced from PubChem (CID 44542472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).