4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

C20H24F3N9O — CID 86680936

IUPAC4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESNCCCNc1ccc(Nc2nc(NCc3ccc(N)cc3)nc(OCC(F)(F)F)n2)cn1
InChIInChI=1S/C20H24F3N9O/c21-20(22,23)12-33-19-31-17(28-10-13-2-4-14(25)5-3-13)30-18(32-19)29-15-6-7-16(27-11-15)26-9-1-8-24/h2-7,11H,1,8-10,12,24-25H2,(H,26,27)(H2,28,29,30,31,32)
InChIKeyAGJOTCDWUGQFON-UHFFFAOYSA-N
MW463.47 g/mol
LogP2.91
Rot. Bonds11

About 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (PubChem CID 86680936) has the molecular formula C20H24F3N9O and a molecular weight of 463.47 g/mol. Its IUPAC name is 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
PubChem CID86680936
Molecular FormulaC20H24F3N9O
Molecular Weight463.47 g/mol
Exact Mass463.21
IUPAC Name4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
SMILESNCCCNc1ccc(Nc2nc(NCc3ccc(N)cc3)nc(OCC(F)(F)F)n2)cn1
InChIInChI=1S/C20H24F3N9O/c21-20(22,23)12-33-19-31-17(28-10-13-2-4-14(25)5-3-13)30-18(32-19)29-15-6-7-16(27-11-15)26-9-1-8-24/h2-7,11H,1,8-10,12,24-25H2,(H,26,27)(H2,28,29,30,31,32)
InChIKeyAGJOTCDWUGQFON-UHFFFAOYSA-N
XLogP2.91
TPSA148.92 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine (CID 86680936) is 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is NCCCNc1ccc(Nc2nc(NCc3ccc(N)cc3)nc(OCC(F)(F)F)n2)cn1.
What is the InChIKey of 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
The InChIKey is AGJOTCDWUGQFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N9O/c21-20(22,23)12-33-19-31-17(28-10-13-2-4-14(25)5-3-13)30-18(32-19)29-15-6-7-16(27-11-15)26-9-1-8-24/h2-7,11H,1,8-10,12,24-25H2,(H,26,27)(H2,28,29,30,31,32).
What are the key properties of 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine?
4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine has a molecular weight of 463.47 g/mol, XLogP of 2.91, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-aminophenyl)methyl]-2-N-[6-(3-aminopropylamino)-3-pyridinyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 86680936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).