N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxybenzamide;hydrochloride

C26H36ClN11O3 — CID 45266044

About N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxybenzamide;hydrochloride

N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxybenzamide;hydrochloride (PubChem CID 45266044) has the molecular formula C26H36ClN11O3 and a molecular weight of 586.10 g/mol. Its IUPAC name is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxybenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxybenzamide;hydrochloride
• PubChem CID: 45266044
• Molecular Formula: C26H36ClN11O3
• Molecular Weight: 586.10 g/mol
• Exact Mass: 585.27
• IUPAC Name: N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxybenzamide;hydrochloride
• SMILES: Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccccc4O)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
• InChI: InChI=1S/C26H35N11O3.ClH/c27-14-7-15(28)11-36(10-14)25-33-24(34-26(35-25)37-12-16(29)8-17(30)13-37)31-18-5-6-20(22(39)9-18)32-23(40)19-3-1-2-4-21(19)38;/h1-6,9,14-17,38-39H,7-8,10-13,27-30H2,(H,32,40)(H,31,33,34,35);1H/t14-,15+,16-,17+
• InChIKey: GCNZPZZIHGYIAD-NDJDMYCYSA-N
• XLogP: 0.43
• TPSA: 230.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.10
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxybenzamide;hydrochloride (CID 45266044) is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxybenzamide;hydrochloride.

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

The canonical SMILES for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxybenzamide;hydrochloride is Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccccc4O)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.

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

The InChIKey is GCNZPZZIHGYIAD-NDJDMYCYSA-N. The full InChI is InChI=1S/C26H35N11O3.ClH/c27-14-7-15(28)11-36(10-14)25-33-24(34-26(35-25)37-12-16(29)8-17(30)13-37)31-18-5-6-20(22(39)9-18)32-23(40)19-3-1-2-4-21(19)38;/h1-6,9,14-17,38-39H,7-8,10-13,27-30H2,(H,32,40)(H,31,33,34,35);1H/t14-,15+,16-,17+;.

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

N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxybenzamide;hydrochloride has a molecular weight of 586.10 g/mol, XLogP of 0.43, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-hydroxybenzamide;hydrochloride is sourced from PubChem (CID 45266044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).