4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

C21H23N6O3P — CID 142056646

IUPAC4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(Nc2ncnc(Nc3ccc4c(ccn4CP)c3)n2)cc(OC)c1OC
InChIInChI=1S/C21H23N6O3P/c1-28-17-9-15(10-18(29-2)19(17)30-3)25-21-23-11-22-20(26-21)24-14-4-5-16-13(8-14)6-7-27(16)12-31/h4-11H,12,31H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyNLJTZYCCKVOFKT-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.17
Rot. Bonds8

About 4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 142056646) has the molecular formula C21H23N6O3P and a molecular weight of 438.43 g/mol. Its IUPAC name is 4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID142056646
Molecular FormulaC21H23N6O3P
Molecular Weight438.43 g/mol
Exact Mass438.16
IUPAC Name4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1cc(Nc2ncnc(Nc3ccc4c(ccn4CP)c3)n2)cc(OC)c1OC
InChIInChI=1S/C21H23N6O3P/c1-28-17-9-15(10-18(29-2)19(17)30-3)25-21-23-11-22-20(26-21)24-14-4-5-16-13(8-14)6-7-27(16)12-31/h4-11H,12,31H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyNLJTZYCCKVOFKT-UHFFFAOYSA-N
XLogP4.17
TPSA95.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-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

2-methyl-5-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenol
CID 23535780
4-(2-chloroimidazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 22560087
4-(6-fluoroindol-1-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23536086
4-chloro-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 22028121
4-N-quinolin-8-yl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536693
4-phenyl-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23536125
2-N-(4-methoxyphenyl)-2-N-methyl-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23536634
4-(3-chloroindazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23535996
N-benzyl-5-methoxy-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536718
N-[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzamide
CID 23536239
N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536773
5-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]methyl]quinolin-8-ol
CID 23536133

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 142056646) is 4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1cc(Nc2ncnc(Nc3ccc4c(ccn4CP)c3)n2)cc(OC)c1OC.
What is the InChIKey of 4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is NLJTZYCCKVOFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N6O3P/c1-28-17-9-15(10-18(29-2)19(17)30-3)25-21-23-11-22-20(26-21)24-14-4-5-16-13(8-14)6-7-27(16)12-31/h4-11H,12,31H2,1-3H3,(H2,22,23,24,25,26).
What are the key properties of 4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine?
4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 438.43 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(phosphanylmethyl)indol-5-yl]-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 142056646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).