N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine

C25H35ClN8O2 — CID 89025910

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine
SMILESC=C(/C=C\C=C/N)N1CCN(c2nc(NCCOCCOCCN)nc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C25H35ClN8O2/c1-20(4-2-3-9-27)33-12-14-34(15-13-33)25-31-23(21-5-7-22(26)8-6-21)30-24(32-25)29-11-17-36-19-18-35-16-10-28/h2-9H,1,10-19,27-28H2,(H,29,30,31,32)/b4-2-,9-3-
InChIKeyVTTWNAMFTONJCH-XNQCMEONSA-N
MW515.06 g/mol
LogP2.26
Rot. Bonds14

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine (PubChem CID 89025910) has the molecular formula C25H35ClN8O2 and a molecular weight of 515.06 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine
PubChem CID89025910
Molecular FormulaC25H35ClN8O2
Molecular Weight515.06 g/mol
Exact Mass514.26
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine
SMILESC=C(/C=C\C=C/N)N1CCN(c2nc(NCCOCCOCCN)nc(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C25H35ClN8O2/c1-20(4-2-3-9-27)33-12-14-34(15-13-33)25-31-23(21-5-7-22(26)8-6-21)30-24(32-25)29-11-17-36-19-18-35-16-10-28/h2-9H,1,10-19,27-28H2,(H,29,30,31,32)/b4-2-,9-3-
InChIKeyVTTWNAMFTONJCH-XNQCMEONSA-N
XLogP2.26
TPSA127.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.06
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine (CID 89025910) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine is C=C(/C=C\C=C/N)N1CCN(c2nc(NCCOCCOCCN)nc(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine?
The InChIKey is VTTWNAMFTONJCH-XNQCMEONSA-N. The full InChI is InChI=1S/C25H35ClN8O2/c1-20(4-2-3-9-27)33-12-14-34(15-13-33)25-31-23(21-5-7-22(26)8-6-21)30-24(32-25)29-11-17-36-19-18-35-16-10-28/h2-9H,1,10-19,27-28H2,(H,29,30,31,32)/b4-2-,9-3-.
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine has a molecular weight of 515.06 g/mol, XLogP of 2.26, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[4-[(3Z,5Z)-6-aminohexa-1,3,5-trien-2-yl]piperazin-1-yl]-6-(4-chlorophenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 89025910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).