3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol

C21H26N8O — CID 143387553

About 3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol

3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol (PubChem CID 143387553) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol.

Molecular Properties

• Compound Name: 3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol
• PubChem CID: 143387553
• Molecular Formula: C21H26N8O
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.22
• IUPAC Name: 3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol
• SMILES: C=C(O)CN(C)Cc1cccc(Nc2ncnc(-c3ccnc(NCCN)c3)n2)c1
• InChI: InChI=1S/C21H26N8O/c1-15(30)12-29(2)13-16-4-3-5-18(10-16)27-21-26-14-25-20(28-21)17-6-8-23-19(11-17)24-9-7-22/h3-6,8,10-11,14,30H,1,7,9,12-13,22H2,2H3,(H,23,24)(H,25,26,27,28)
• InChIKey: IMURZTDRHLCDRY-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 125.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol?

The IUPAC name of 3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol (CID 143387553) is 3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol.

What is the SMILES notation for 3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol?

The canonical SMILES for 3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol is C=C(O)CN(C)Cc1cccc(Nc2ncnc(-c3ccnc(NCCN)c3)n2)c1.

What is the InChIKey of 3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol?

The InChIKey is IMURZTDRHLCDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-15(30)12-29(2)13-16-4-3-5-18(10-16)27-21-26-14-25-20(28-21)17-6-8-23-19(11-17)24-9-7-22/h3-6,8,10-11,14,30H,1,7,9,12-13,22H2,2H3,(H,23,24)(H,25,26,27,28).

What are the key properties of 3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol?

3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol has a molecular weight of 406.49 g/mol, XLogP of 2.55, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol is sourced from PubChem (CID 143387553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).