6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine

C22H28FN7 — CID 59330706

IUPAC6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccc(CCNc2nc(NCCCCN)nc(Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C22H28FN7/c1-16-7-9-17(10-8-16)11-14-26-21-28-20(25-13-3-2-12-24)29-22(30-21)27-19-6-4-5-18(23)15-19/h4-10,15H,2-3,11-14,24H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyIRLPOGQKXGBOQK-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.87
Rot. Bonds11

About 6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine

6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 59330706) has the molecular formula C22H28FN7 and a molecular weight of 409.51 g/mol. Its IUPAC name is 6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID59330706
Molecular FormulaC22H28FN7
Molecular Weight409.51 g/mol
Exact Mass409.24
IUPAC Name6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccc(CCNc2nc(NCCCCN)nc(Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C22H28FN7/c1-16-7-9-17(10-8-16)11-14-26-21-28-20(25-13-3-2-12-24)29-22(30-21)27-19-6-4-5-18(23)15-19/h4-10,15H,2-3,11-14,24H2,1H3,(H3,25,26,27,28,29,30)
InChIKeyIRLPOGQKXGBOQK-UHFFFAOYSA-N
XLogP3.87
TPSA100.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[4-(5-aminopentylamino)-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]-N,N-dimethylbenzenesulfonamide
CID 25101893
4-[2-[[4-[4-[2-[[4-(3-aminopropylamino)-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]anilino]-6-anilino-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 11490897
2-N,4-N-bis(3-aminophenyl)-6-N-[2-(4-aminophenyl)ethyl]-1,3,5-triazine-2,4,6-triamine
CID 11683342
methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11363675
4-N-(3-chlorophenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920884
2-N-(3-chlorophenyl)-4-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920785
methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-sulfamoylphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11785898
2-[[4-(3-aminoanilino)-6-[2-[4-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethylamino]-1,3,5-triazin-2-yl]amino]ethanol
CID 45486433
2-N-(3-fluorophenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895437
4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 11445284
5-N-[2-(4-fluorophenyl)ethyl]-3-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953671
N-[2-(4-fluorophenyl)ethyl]-3-methylaniline
CID 57041855

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine (CID 59330706) is 6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine is Cc1ccc(CCNc2nc(NCCCCN)nc(Nc3cccc(F)c3)n2)cc1.
What is the InChIKey of 6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is IRLPOGQKXGBOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7/c1-16-7-9-17(10-8-16)11-14-26-21-28-20(25-13-3-2-12-24)29-22(30-21)27-19-6-4-5-18(23)15-19/h4-10,15H,2-3,11-14,24H2,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine?
6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 409.51 g/mol, XLogP of 3.87, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-aminobutyl)-2-N-(3-fluorophenyl)-4-N-[2-(4-methylphenyl)ethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 59330706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).