4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane

C15H16BrN7O2 — CID 144771501

About 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane

4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane (PubChem CID 144771501) has the molecular formula C15H16BrN7O2 and a molecular weight of 406.24 g/mol. Its IUPAC name is 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane
• PubChem CID: 144771501
• Molecular Formula: C15H16BrN7O2
• Molecular Weight: 406.24 g/mol
• Exact Mass: 405.05
• IUPAC Name: 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane
• SMILES: CC.[H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)O)c(Br)c23)cnc1N
• InChI: InChI=1S/C13H10BrN7O2.C2H6/c14-8-7-11(18-4-19-12(7)21-9(8)13(22)23)20-6-1-5(2-15)10(16)17-3-6;1-2/h1-4,15H,(H2,16,17)(H,22,23)(H2,18,19,20,21);1-2H3/b15-2+
• InChIKey: CUQJKLUAQBTNFR-NWCWVZGVSA-N
• XLogP: 3.16
• TPSA: 153.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.24
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane?

The IUPAC name of 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane (CID 144771501) is 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane.

What is the SMILES notation for 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane?

The canonical SMILES for 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane is CC.[H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)O)c(Br)c23)cnc1N.

What is the InChIKey of 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane?

The InChIKey is CUQJKLUAQBTNFR-NWCWVZGVSA-N. The full InChI is InChI=1S/C13H10BrN7O2.C2H6/c14-8-7-11(18-4-19-12(7)21-9(8)13(22)23)20-6-1-5(2-15)10(16)17-3-6;1-2/h1-4,15H,(H2,16,17)(H,22,23)(H2,18,19,20,21);1-2H3/b15-2+;.

What are the key properties of 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane?

4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane has a molecular weight of 406.24 g/mol, XLogP of 3.16, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane is sourced from PubChem (CID 144771501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).