N-[4-[[4-(3-aminoazetidin-1-yl)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide;hydrochloride

C25H33ClN10O2 — CID 169429244

About N-[4-[[4-(3-aminoazetidin-1-yl)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide;hydrochloride

N-[4-[[4-(3-aminoazetidin-1-yl)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide;hydrochloride (PubChem CID 169429244) has the molecular formula C25H33ClN10O2 and a molecular weight of 541.06 g/mol. Its IUPAC name is N-[4-[[4-(3-aminoazetidin-1-yl)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[[4-(3-aminoazetidin-1-yl)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide;hydrochloride
• PubChem CID: 169429244
• Molecular Formula: C25H33ClN10O2
• Molecular Weight: 541.06 g/mol
• Exact Mass: 540.25
• IUPAC Name: N-[4-[[4-(3-aminoazetidin-1-yl)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide;hydrochloride
• SMILES: Cc1ccc(C(=O)Nc2ccc(Nc3nc(N4CC(N)CC(N)C4)nc(N4CC(N)C4)n3)cc2O)cc1.Cl
• InChI: InChI=1S/C25H32N10O2.ClH/c1-14-2-4-15(5-3-14)22(37)30-20-7-6-19(9-21(20)36)29-23-31-24(34-10-16(26)8-17(27)11-34)33-25(32-23)35-12-18(28)13-35;/h2-7,9,16-18,36H,8,10-13,26-28H2,1H3,(H,30,37)(H,29,31,32,33);1H
• InChIKey: BGVUJWAHQLEBEX-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 184.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.06
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[[4-(3-aminoazetidin-1-yl)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide;hydrochloride (CID 169429244) is N-[4-[[4-(3-aminoazetidin-1-yl)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide;hydrochloride.

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

The canonical SMILES for N-[4-[[4-(3-aminoazetidin-1-yl)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide;hydrochloride is Cc1ccc(C(=O)Nc2ccc(Nc3nc(N4CC(N)CC(N)C4)nc(N4CC(N)C4)n3)cc2O)cc1.Cl.

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

The InChIKey is BGVUJWAHQLEBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N10O2.ClH/c1-14-2-4-15(5-3-14)22(37)30-20-7-6-19(9-21(20)36)29-23-31-24(34-10-16(26)8-17(27)11-34)33-25(32-23)35-12-18(28)13-35;/h2-7,9,16-18,36H,8,10-13,26-28H2,1H3,(H,30,37)(H,29,31,32,33);1H.

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

N-[4-[[4-(3-aminoazetidin-1-yl)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide;hydrochloride has a molecular weight of 541.06 g/mol, XLogP of 1.32, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(3-aminoazetidin-1-yl)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 169429244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).