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

C26H33Cl2N11O2 — CID 58948990

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

N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,6-dichlorobenzamide (PubChem CID 58948990) has the molecular formula C26H33Cl2N11O2 and a molecular weight of 602.53 g/mol. Its IUPAC name is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,6-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,6-dichlorobenzamide
• PubChem CID: 58948990
• Molecular Formula: C26H33Cl2N11O2
• Molecular Weight: 602.53 g/mol
• Exact Mass: 601.22
• IUPAC Name: N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,6-dichlorobenzamide
• SMILES: N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4c(Cl)cccc4Cl)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
• InChI: InChI=1S/C26H33Cl2N11O2/c27-18-2-1-3-19(28)22(18)23(41)34-20-5-4-17(8-21(20)40)33-24-35-25(38-9-13(29)6-14(30)10-38)37-26(36-24)39-11-15(31)7-16(32)12-39/h1-5,8,13-16,40H,6-7,9-12,29-32H2,(H,34,41)(H,33,35,36,37)/t13-,14+,15-,16+
• InChIKey: XYASGTRIOZFZLK-GEEKYZPCSA-N
• XLogP: 1.61
• TPSA: 210.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.53
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,6-dichlorobenzamide?

The IUPAC name of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,6-dichlorobenzamide (CID 58948990) is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,6-dichlorobenzamide.

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

The canonical SMILES for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,6-dichlorobenzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4c(Cl)cccc4Cl)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[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,6-dichlorobenzamide?

The InChIKey is XYASGTRIOZFZLK-GEEKYZPCSA-N. The full InChI is InChI=1S/C26H33Cl2N11O2/c27-18-2-1-3-19(28)22(18)23(41)34-20-5-4-17(8-21(20)40)33-24-35-25(38-9-13(29)6-14(30)10-38)37-26(36-24)39-11-15(31)7-16(32)12-39/h1-5,8,13-16,40H,6-7,9-12,29-32H2,(H,34,41)(H,33,35,36,37)/t13-,14+,15-,16+.

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

N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,6-dichlorobenzamide has a molecular weight of 602.53 g/mol, XLogP of 1.61, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,6-dichlorobenzamide is sourced from PubChem (CID 58948990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).