4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide

C25H25FN8O — CID 20785853

IUPAC4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(NCCc2ccccc2F)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIInChI=1S/C25H25FN8O/c26-19-6-2-1-5-17(19)13-14-29-24-32-23(28)33-25(34-24)30-15-16-9-11-18(12-10-16)22(35)31-21-8-4-3-7-20(21)27/h1-12H,13-15,27H2,(H,31,35)(H4,28,29,30,32,33,34)
InChIKeyIECWAIGRFIREKK-UHFFFAOYSA-N
MW472.53 g/mol
LogP3.69
Rot. Bonds9

About 4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide

4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide (PubChem CID 20785853) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is 4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
PubChem CID20785853
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(NCCc2ccccc2F)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIInChI=1S/C25H25FN8O/c26-19-6-2-1-5-17(19)13-14-29-24-32-23(28)33-25(34-24)30-15-16-9-11-18(12-10-16)22(35)31-21-8-4-3-7-20(21)27/h1-12H,13-15,27H2,(H,31,35)(H4,28,29,30,32,33,34)
InChIKeyIECWAIGRFIREKK-UHFFFAOYSA-N
XLogP3.69
TPSA143.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide (CID 20785853) is 4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide is Nc1nc(NCCc2ccccc2F)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1.
What is the InChIKey of 4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
The InChIKey is IECWAIGRFIREKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O/c26-19-6-2-1-5-17(19)13-14-29-24-32-23(28)33-25(34-24)30-15-16-9-11-18(12-10-16)22(35)31-21-8-4-3-7-20(21)27/h1-12H,13-15,27H2,(H,31,35)(H4,28,29,30,32,33,34).
What are the key properties of 4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide?
4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide has a molecular weight of 472.53 g/mol, XLogP of 3.69, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-amino-6-[2-(2-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 20785853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).