3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzenecarboximidamide

C20H32N12 — CID 58865539

About 3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzenecarboximidamide

3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzenecarboximidamide (PubChem CID 58865539) has the molecular formula C20H32N12 and a molecular weight of 440.56 g/mol. Its IUPAC name is 3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzenecarboximidamide
• PubChem CID: 58865539
• Molecular Formula: C20H32N12
• Molecular Weight: 440.56 g/mol
• Exact Mass: 440.29
• IUPAC Name: 3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(/N)c1cccc(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)c1
• InChI: InChI=1S/C20H32N12/c21-12-5-13(22)8-31(7-12)19-28-18(27-16-3-1-2-11(4-16)17(25)26)29-20(30-19)32-9-14(23)6-15(24)10-32/h1-4,12-15H,5-10,21-24H2,(H3,25,26)(H,27,28,29,30)/t12-,13+,14-,15+
• InChIKey: ZXPXWWMRPUZLDB-NMWPEEMBSA-N
• XLogP: -1.37
• TPSA: 211.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	440.56
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzenecarboximidamide (CID 58865539) is 3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzenecarboximidamide.

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

The canonical SMILES for 3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzenecarboximidamide is [H]/N=C(/N)c1cccc(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)c1.

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

The InChIKey is ZXPXWWMRPUZLDB-NMWPEEMBSA-N. The full InChI is InChI=1S/C20H32N12/c21-12-5-13(22)8-31(7-12)19-28-18(27-16-3-1-2-11(4-16)17(25)26)29-20(30-19)32-9-14(23)6-15(24)10-32/h1-4,12-15H,5-10,21-24H2,(H3,25,26)(H,27,28,29,30)/t12-,13+,14-,15+.

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

3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzenecarboximidamide has a molecular weight of 440.56 g/mol, XLogP of -1.37, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzenecarboximidamide is sourced from PubChem (CID 58865539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).