5-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(sulfonylamino)phenol

C19H29N11O3S — CID 21103496

About 5-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(sulfonylamino)phenol

5-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(sulfonylamino)phenol (PubChem CID 21103496) has the molecular formula C19H29N11O3S and a molecular weight of 491.58 g/mol. Its IUPAC name is 5-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(sulfonylamino)phenol.

Molecular Properties

• Compound Name: 5-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(sulfonylamino)phenol
• PubChem CID: 21103496
• Molecular Formula: C19H29N11O3S
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.22
• IUPAC Name: 5-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(sulfonylamino)phenol
• SMILES: NC1CC(N)CN(c2nc(Nc3ccc(N=S(=O)=O)c(O)c3)nc(N3CC(N)CC(N)C3)n2)C1
• InChI: InChI=1S/C19H29N11O3S/c20-10-3-11(21)7-29(6-10)18-25-17(24-14-1-2-15(16(31)5-14)28-34(32)33)26-19(27-18)30-8-12(22)4-13(23)9-30/h1-2,5,10-13,31H,3-4,6-9,20-23H2,(H,24,25,26,27)
• InChIKey: QDVYYFMOXGKEHY-UHFFFAOYSA-N
• XLogP: -1.26
• TPSA: 227.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(sulfonylamino)phenol?

The IUPAC name of 5-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(sulfonylamino)phenol (CID 21103496) is 5-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(sulfonylamino)phenol.

What is the SMILES notation for 5-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(sulfonylamino)phenol?

The canonical SMILES for 5-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(sulfonylamino)phenol is NC1CC(N)CN(c2nc(Nc3ccc(N=S(=O)=O)c(O)c3)nc(N3CC(N)CC(N)C3)n2)C1.

What is the InChIKey of 5-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(sulfonylamino)phenol?

The InChIKey is QDVYYFMOXGKEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N11O3S/c20-10-3-11(21)7-29(6-10)18-25-17(24-14-1-2-15(16(31)5-14)28-34(32)33)26-19(27-18)30-8-12(22)4-13(23)9-30/h1-2,5,10-13,31H,3-4,6-9,20-23H2,(H,24,25,26,27).

What are the key properties of 5-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(sulfonylamino)phenol?

5-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(sulfonylamino)phenol has a molecular weight of 491.58 g/mol, XLogP of -1.26, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(sulfonylamino)phenol is sourced from PubChem (CID 21103496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).