N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide

C23H28N6O — CID 169374580

About N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide

N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide (PubChem CID 169374580) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide
• PubChem CID: 169374580
• Molecular Formula: C23H28N6O
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.23
• IUPAC Name: N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide
• SMILES: NC1=NC2(CCCCC2)N(c2cccc(NC(=O)CCc3ccccc3)c2)C(N)=N1
• InChI: InChI=1S/C23H28N6O/c24-21-27-22(25)29(23(28-21)14-5-2-6-15-23)19-11-7-10-18(16-19)26-20(30)13-12-17-8-3-1-4-9-17/h1,3-4,7-11,16H,2,5-6,12-15H2,(H,26,30)(H4,24,25,27,28)
• InChIKey: AUMYISXEWKFOLE-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 109.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide?

The IUPAC name of N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide (CID 169374580) is N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide.

What is the SMILES notation for N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide?

The canonical SMILES for N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide is NC1=NC2(CCCCC2)N(c2cccc(NC(=O)CCc3ccccc3)c2)C(N)=N1.

What is the InChIKey of N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide?

The InChIKey is AUMYISXEWKFOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c24-21-27-22(25)29(23(28-21)14-5-2-6-15-23)19-11-7-10-18(16-19)26-20(30)13-12-17-8-3-1-4-9-17/h1,3-4,7-11,16H,2,5-6,12-15H2,(H,26,30)(H4,24,25,27,28).

What are the key properties of N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide?

N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide has a molecular weight of 404.52 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 169374580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).