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

C16H32N10O — CID 58865494

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

3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]propan-1-ol (PubChem CID 58865494) has the molecular formula C16H32N10O and a molecular weight of 380.50 g/mol. Its IUPAC name is 3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]propan-1-ol
• PubChem CID: 58865494
• Molecular Formula: C16H32N10O
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.28
• IUPAC Name: 3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]propan-1-ol
• SMILES: N[C@@H]1C[C@H](N)CN(c2nc(NCCCO)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
• InChI: InChI=1S/C16H32N10O/c17-10-4-11(18)7-25(6-10)15-22-14(21-2-1-3-27)23-16(24-15)26-8-12(19)5-13(20)9-26/h10-13,27H,1-9,17-20H2,(H,21,22,23,24)/t10-,11+,12-,13+
• InChIKey: SFZZKRZADFFFSZ-MPZDIEGVSA-N
• XLogP: -2.60
• TPSA: 181.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	380.50
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]propan-1-ol?

The IUPAC name of 3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]propan-1-ol (CID 58865494) is 3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]propan-1-ol.

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

The canonical SMILES for 3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]propan-1-ol is N[C@@H]1C[C@H](N)CN(c2nc(NCCCO)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]propan-1-ol?

The InChIKey is SFZZKRZADFFFSZ-MPZDIEGVSA-N. The full InChI is InChI=1S/C16H32N10O/c17-10-4-11(18)7-25(6-10)15-22-14(21-2-1-3-27)23-16(24-15)26-8-12(19)5-13(20)9-26/h10-13,27H,1-9,17-20H2,(H,21,22,23,24)/t10-,11+,12-,13+.

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

3-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]propan-1-ol has a molecular weight of 380.50 g/mol, XLogP of -2.60, 6 rotatable bonds, 6 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]propan-1-ol is sourced from PubChem (CID 58865494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).