3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine

C26H32N8O2 — CID 155806641

IUPAC3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCCN1CCN(c2ccc(Nc3ncnc4c3nnn4CCc3cc(OC)cc(OC)c3)cc2)CC1
InChIInChI=1S/C26H32N8O2/c1-4-32-11-13-33(14-12-32)21-7-5-20(6-8-21)29-25-24-26(28-18-27-25)34(31-30-24)10-9-19-15-22(35-2)17-23(16-19)36-3/h5-8,15-18H,4,9-14H2,1-3H3,(H,27,28,29)
InChIKeyJUKHFKNLSMXZSZ-UHFFFAOYSA-N
MW488.60 g/mol
LogP3.37
Rot. Bonds9

About 3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine

3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 155806641) has the molecular formula C26H32N8O2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine
PubChem CID155806641
Molecular FormulaC26H32N8O2
Molecular Weight488.60 g/mol
Exact Mass488.26
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCCN1CCN(c2ccc(Nc3ncnc4c3nnn4CCc3cc(OC)cc(OC)c3)cc2)CC1
InChIInChI=1S/C26H32N8O2/c1-4-32-11-13-33(14-12-32)21-7-5-20(6-8-21)29-25-24-26(28-18-27-25)34(31-30-24)10-9-19-15-22(35-2)17-23(16-19)36-3/h5-8,15-18H,4,9-14H2,1-3H3,(H,27,28,29)
InChIKeyJUKHFKNLSMXZSZ-UHFFFAOYSA-N
XLogP3.37
TPSA93.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-[2-(4-methoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 67327461
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 127046273
1-(3,5-dimethoxyphenyl)-4-ethylpiperazine
CID 143598581
4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine
CID 7584537
N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine
CID 121347964
3-ethyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 7584344
3-ethyl-N-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 7584420
N-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine
CID 121347971
6-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23490321
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
N-(4-bromo-3-methylphenyl)-3-ethyltriazolo[4,5-d]pyrimidin-7-amine
CID 7584515
2-(4-ethylpiperazin-1-yl)-N-(4-methoxyphenyl)pteridin-4-amine
CID 16820881

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine (CID 155806641) is 3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine is CCN1CCN(c2ccc(Nc3ncnc4c3nnn4CCc3cc(OC)cc(OC)c3)cc2)CC1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is JUKHFKNLSMXZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2/c1-4-32-11-13-33(14-12-32)21-7-5-20(6-8-21)29-25-24-26(28-18-27-25)34(31-30-24)10-9-19-15-22(35-2)17-23(16-19)36-3/h5-8,15-18H,4,9-14H2,1-3H3,(H,27,28,29).
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine?
3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 488.60 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 155806641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).