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

C26H34ClN11O2 — CID 58948965

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

4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chlorophenyl)-2-hydroxybenzamide (PubChem CID 58948965) has the molecular formula C26H34ClN11O2 and a molecular weight of 568.09 g/mol. Its IUPAC name is 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chlorophenyl)-2-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chlorophenyl)-2-hydroxybenzamide
• PubChem CID: 58948965
• Molecular Formula: C26H34ClN11O2
• Molecular Weight: 568.09 g/mol
• Exact Mass: 567.26
• IUPAC Name: 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chlorophenyl)-2-hydroxybenzamide
• SMILES: N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(Cl)cc4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
• InChI: InChI=1S/C26H34ClN11O2/c27-14-1-3-19(4-2-14)32-23(40)21-6-5-20(9-22(21)39)33-24-34-25(37-10-15(28)7-16(29)11-37)36-26(35-24)38-12-17(30)8-18(31)13-38/h1-6,9,15-18,39H,7-8,10-13,28-31H2,(H,32,40)(H,33,34,35,36)/t15-,16+,17-,18+
• InChIKey: JKKYTWHLQXQXDF-USTZCAOPSA-N
• XLogP: 0.96
• TPSA: 210.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.09
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chlorophenyl)-2-hydroxybenzamide (CID 58948965) is 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chlorophenyl)-2-hydroxybenzamide.

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

The canonical SMILES for 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chlorophenyl)-2-hydroxybenzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(Cl)cc4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.

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

The InChIKey is JKKYTWHLQXQXDF-USTZCAOPSA-N. The full InChI is InChI=1S/C26H34ClN11O2/c27-14-1-3-19(4-2-14)32-23(40)21-6-5-20(9-22(21)39)33-24-34-25(37-10-15(28)7-16(29)11-37)36-26(35-24)38-12-17(30)8-18(31)13-38/h1-6,9,15-18,39H,7-8,10-13,28-31H2,(H,32,40)(H,33,34,35,36)/t15-,16+,17-,18+.

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

4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chlorophenyl)-2-hydroxybenzamide has a molecular weight of 568.09 g/mol, XLogP of 0.96, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chlorophenyl)-2-hydroxybenzamide is sourced from PubChem (CID 58948965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).