1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone

C21H30N6O — CID 169376442

About 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone

1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone (PubChem CID 169376442) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone
• PubChem CID: 169376442
• Molecular Formula: C21H30N6O
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.25
• IUPAC Name: 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone
• SMILES: CC(=O)c1ccc(N2CCCCC2)c(N2C(N)=NC(N)=NC23CCCCC3)c1
• InChI: InChI=1S/C21H30N6O/c1-15(28)16-8-9-17(26-12-6-3-7-13-26)18(14-16)27-20(23)24-19(22)25-21(27)10-4-2-5-11-21/h8-9,14H,2-7,10-13H2,1H3,(H4,22,23,24,25)
• InChIKey: GSOWKWINWVRMIY-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 100.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone (CID 169376442) is 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone.

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

The canonical SMILES for 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone is CC(=O)c1ccc(N2CCCCC2)c(N2C(N)=NC(N)=NC23CCCCC3)c1.

What is the InChIKey of 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone?

The InChIKey is GSOWKWINWVRMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-15(28)16-8-9-17(26-12-6-3-7-13-26)18(14-16)27-20(23)24-19(22)25-21(27)10-4-2-5-11-21/h8-9,14H,2-7,10-13H2,1H3,(H4,22,23,24,25).

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

1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone has a molecular weight of 382.51 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone is sourced from PubChem (CID 169376442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).