2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

C28H32F3N7O4 — CID 117080394

IUPAC2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(NCCN3CCOCC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C28H32F3N7O4/c1-39-21-14-20(15-22(40-2)24(21)41-3)34-25-23-26(36-27(35-25)32-8-9-37-10-12-42-13-11-37)38(17-33-23)16-18-4-6-19(7-5-18)28(29,30)31/h4-7,14-15,17H,8-13,16H2,1-3H3,(H2,32,34,35,36)
InChIKeyPMWLGLDRRNGDLY-UHFFFAOYSA-N
MW587.60 g/mol
LogP4.41
Rot. Bonds11

About 2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine

2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (PubChem CID 117080394) has the molecular formula C28H32F3N7O4 and a molecular weight of 587.60 g/mol. Its IUPAC name is 2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
PubChem CID117080394
Molecular FormulaC28H32F3N7O4
Molecular Weight587.60 g/mol
Exact Mass587.25
IUPAC Name2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
SMILESCOc1cc(Nc2nc(NCCN3CCOCC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C28H32F3N7O4/c1-39-21-14-20(15-22(40-2)24(21)41-3)34-25-23-26(36-27(35-25)32-8-9-37-10-12-42-13-11-37)38(17-33-23)16-18-4-6-19(7-5-18)28(29,30)31/h4-7,14-15,17H,8-13,16H2,1-3H3,(H2,32,34,35,36)
InChIKeyPMWLGLDRRNGDLY-UHFFFAOYSA-N
XLogP4.41
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-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-N-(1-benzylpiperidin-4-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080130
2-N-isoquinolin-1-yl-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117085497
6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079961
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine
CID 117081798
N-[4-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117080718
6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117090870
2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084514
6-N-(1,3-benzodioxol-5-yl)-2-N-(1,3-benzodioxol-5-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117089840
N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117086112
2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117086323
1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117083487
6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080037

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The IUPAC name of 2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine (CID 117080394) is 2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine.
What is the SMILES notation for 2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The canonical SMILES for 2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is COc1cc(Nc2nc(NCCN3CCOCC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc(OC)c1OC.
What is the InChIKey of 2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
The InChIKey is PMWLGLDRRNGDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O4/c1-39-21-14-20(15-22(40-2)24(21)41-3)34-25-23-26(36-27(35-25)32-8-9-37-10-12-42-13-11-37)38(17-33-23)16-18-4-6-19(7-5-18)28(29,30)31/h4-7,14-15,17H,8-13,16H2,1-3H3,(H2,32,34,35,36).
What are the key properties of 2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine?
2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine has a molecular weight of 587.60 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine is sourced from PubChem (CID 117080394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).