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

C27H37N11O3 — CID 58948952

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

N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide (PubChem CID 58948952) has the molecular formula C27H37N11O3 and a molecular weight of 563.67 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-methylphenyl]-2,4-dihydroxybenzamide.

Molecular Properties

• Compound Name: N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide
• PubChem CID: 58948952
• Molecular Formula: C27H37N11O3
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.31
• IUPAC Name: N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide
• SMILES: Cc1cc(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)ccc1NC(=O)c1ccc(O)cc1O
• InChI: InChI=1S/C27H37N11O3/c1-14-6-19(2-5-22(14)33-24(41)21-4-3-20(39)9-23(21)40)32-25-34-26(37-10-15(28)7-16(29)11-37)36-27(35-25)38-12-17(30)8-18(31)13-38/h2-6,9,15-18,39-40H,7-8,10-13,28-31H2,1H3,(H,33,41)(H,32,34,35,36)/t15-,16+,17-,18+
• InChIKey: RBOLSORWRPVBTL-USTZCAOPSA-N
• XLogP: 0.32
• 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	563.67
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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-methylphenyl]-2,4-dihydroxybenzamide?

The IUPAC name of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide (CID 58948952) is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide.

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-methylphenyl]-2,4-dihydroxybenzamide?

The canonical SMILES for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide is Cc1cc(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)ccc1NC(=O)c1ccc(O)cc1O.

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-methylphenyl]-2,4-dihydroxybenzamide?

The InChIKey is RBOLSORWRPVBTL-USTZCAOPSA-N. The full InChI is InChI=1S/C27H37N11O3/c1-14-6-19(2-5-22(14)33-24(41)21-4-3-20(39)9-23(21)40)32-25-34-26(37-10-15(28)7-16(29)11-37)36-27(35-25)38-12-17(30)8-18(31)13-38/h2-6,9,15-18,39-40H,7-8,10-13,28-31H2,1H3,(H,33,41)(H,32,34,35,36)/t15-,16+,17-,18+.

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-methylphenyl]-2,4-dihydroxybenzamide?

N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide has a molecular weight of 563.67 g/mol, XLogP of 0.32, 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[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide is sourced from PubChem (CID 58948952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).