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

C28H39N11O3 — CID 58949188

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

N-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]-2-hydroxy-4-methylbenzamide (PubChem CID 58949188) has the molecular formula C28H39N11O3 and a molecular weight of 577.69 g/mol. Its IUPAC name is N-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]-2-hydroxy-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]-2-hydroxy-4-methylbenzamide
• PubChem CID: 58949188
• Molecular Formula: C28H39N11O3
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.32
• IUPAC Name: N-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]-2-hydroxy-4-methylbenzamide
• SMILES: COc1ccc(NC(=O)c2ccc(C)cc2O)c(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)c1
• InChI: InChI=1S/C28H39N11O3/c1-15-3-5-21(24(40)7-15)25(41)33-22-6-4-20(42-2)10-23(22)34-26-35-27(38-11-16(29)8-17(30)12-38)37-28(36-26)39-13-18(31)9-19(32)14-39/h3-7,10,16-19,40H,8-9,11-14,29-32H2,1-2H3,(H,33,41)(H,34,35,36,37)/t16-,17+,18-,19+
• InChIKey: HANUJAVJMZWYIO-QGFMHUBQSA-N
• XLogP: 0.62
• TPSA: 219.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]-2-hydroxy-4-methylbenzamide (CID 58949188) is N-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]-2-hydroxy-4-methylbenzamide.

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

The canonical SMILES for N-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]-2-hydroxy-4-methylbenzamide is COc1ccc(NC(=O)c2ccc(C)cc2O)c(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)c1.

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

The InChIKey is HANUJAVJMZWYIO-QGFMHUBQSA-N. The full InChI is InChI=1S/C28H39N11O3/c1-15-3-5-21(24(40)7-15)25(41)33-22-6-4-20(42-2)10-23(22)34-26-35-27(38-11-16(29)8-17(30)12-38)37-28(36-26)39-13-18(31)9-19(32)14-39/h3-7,10,16-19,40H,8-9,11-14,29-32H2,1-2H3,(H,33,41)(H,34,35,36,37)/t16-,17+,18-,19+.

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

N-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]-2-hydroxy-4-methylbenzamide has a molecular weight of 577.69 g/mol, XLogP of 0.62, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]-2-hydroxy-4-methylbenzamide is sourced from PubChem (CID 58949188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).