2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine

C24H31F2N9 — CID 56647650

IUPAC2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine
SMILESNC(N)=NCCCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C24H31F2N9/c25-19-7-3-17(4-8-19)11-15-31-23-33-22(30-14-2-1-13-29-21(27)28)34-24(35-23)32-16-12-18-5-9-20(26)10-6-18/h3-10H,1-2,11-16H2,(H4,27,28,29)(H3,30,31,32,33,34,35)
InChIKeyJTHOAGCTIOJIDK-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.92
Rot. Bonds14

About 2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine

2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine (PubChem CID 56647650) has the molecular formula C24H31F2N9 and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine.

Molecular Properties

Compound Name2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine
PubChem CID56647650
Molecular FormulaC24H31F2N9
Molecular Weight483.57 g/mol
Exact Mass483.27
IUPAC Name2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine
SMILESNC(N)=NCCCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C24H31F2N9/c25-19-7-3-17(4-8-19)11-15-31-23-33-22(30-14-2-1-13-29-21(27)28)34-24(35-23)32-16-12-18-5-9-20(26)10-6-18/h3-10H,1-2,11-16H2,(H4,27,28,29)(H3,30,31,32,33,34,35)
InChIKeyJTHOAGCTIOJIDK-UHFFFAOYSA-N
XLogP2.92
TPSA139.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine?
The IUPAC name of 2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine (CID 56647650) is 2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine.
What is the SMILES notation for 2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine?
The canonical SMILES for 2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine is NC(N)=NCCCCNc1nc(NCCc2ccc(F)cc2)nc(NCCc2ccc(F)cc2)n1.
What is the InChIKey of 2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine?
The InChIKey is JTHOAGCTIOJIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N9/c25-19-7-3-17(4-8-19)11-15-31-23-33-22(30-14-2-1-13-29-21(27)28)34-24(35-23)32-16-12-18-5-9-20(26)10-6-18/h3-10H,1-2,11-16H2,(H4,27,28,29)(H3,30,31,32,33,34,35).
What are the key properties of 2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine?
2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine has a molecular weight of 483.57 g/mol, XLogP of 2.92, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4,6-bis[2-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]amino]butyl]guanidine is sourced from PubChem (CID 56647650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).