5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

C22H26N6O — CID 112950846

IUPAC5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1CNc1cnnc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C22H26N6O/c1-29-20-8-4-3-7-17(20)15-23-21-16-24-27-22(26-21)25-18-9-11-19(12-10-18)28-13-5-2-6-14-28/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H2,23,25,26,27)
InChIKeyGLAAKGIVSJSWJY-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.23
Rot. Bonds7

About 5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112950846) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112950846
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1CNc1cnnc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C22H26N6O/c1-29-20-8-4-3-7-17(20)15-23-21-16-24-27-22(26-21)25-18-9-11-19(12-10-18)28-13-5-2-6-14-28/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H2,23,25,26,27)
InChIKeyGLAAKGIVSJSWJY-UHFFFAOYSA-N
XLogP4.23
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine 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

5-N-[(2-chlorophenyl)methyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950294
5-N-[(2-methoxyphenyl)methyl]-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950801
3-N-[4-(dimethylamino)phenyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950843
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine
CID 112950754
3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950432
3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950324
3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964111
5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958510
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950746
N-[(2-methoxyphenyl)methyl]-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112950896
5-N-[2-(2-methoxyphenyl)ethyl]-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953921
5-N-[(2-methoxyphenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940487

Frequently Asked Questions

What is the IUPAC name of 5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112950846) is 5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is COc1ccccc1CNc1cnnc(Nc2ccc(N3CCCCC3)cc2)n1.
What is the InChIKey of 5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is GLAAKGIVSJSWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-29-20-8-4-3-7-17(20)15-23-21-16-24-27-22(26-21)25-18-9-11-19(12-10-18)28-13-5-2-6-14-28/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H2,23,25,26,27).
What are the key properties of 5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 390.49 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2-methoxyphenyl)methyl]-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).