7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene

C46H34Cl2F6N10O8 — CID 158111479

IUPAC7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.[C-]#[N+]C=C.[C-]#[N+]CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C23H17ClF3N5O4.C20H14ClF3N4O4.C3H3N/c1-28-10-11-31-20(33)18-19(30(2)22(31)34)29-21(32(18)13-14-6-8-15(24)9-7-14)35-16-4-3-5-17(12-16)36-23(25,26)27;1-27-16-15(17(29)26-18(27)30)28(10-11-5-7-12(21)8-6-11)19(25-16)31-13-3-2-4-14(9-13)32-20(22,23)24;1-3-4-2/h3-9,12H,10-11,13H2,2H3;2-9H,10H2,1H3,(H,26,29,30);3H,1H2
InChIKeyFQMJKSPPBJRWLL-UHFFFAOYSA-N
MW1039.73 g/mol
LogP9.07
Rot. Bonds12

About 7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene

7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene (PubChem CID 158111479) has the molecular formula C46H34Cl2F6N10O8 and a molecular weight of 1039.73 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene
PubChem CID158111479
Molecular FormulaC46H34Cl2F6N10O8
Molecular Weight1039.73 g/mol
Exact Mass1038.18
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.[C-]#[N+]C=C.[C-]#[N+]CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C23H17ClF3N5O4.C20H14ClF3N4O4.C3H3N/c1-28-10-11-31-20(33)18-19(30(2)22(31)34)29-21(32(18)13-14-6-8-15(24)9-7-14)35-16-4-3-5-17(12-16)36-23(25,26)27;1-27-16-15(17(29)26-18(27)30)28(10-11-5-7-12(21)8-6-11)19(25-16)31-13-3-2-4-14(9-13)32-20(22,23)24;1-3-4-2/h3-9,12H,10-11,13H2,2H3;2-9H,10H2,1H3,(H,26,29,30);3H,1H2
InChIKeyFQMJKSPPBJRWLL-UHFFFAOYSA-N
XLogP9.07
TPSA180.14 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.73
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene 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

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
Example 319 [WO2014143799]
CID 90403462
1-(2-chlorobenzyl)-8-(3-methoxyphenoxy)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 1302972
7-[(2-Chloro-6-fluorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 22331701
7-[(2-Chlorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15991626
7-[(4-Chlorophenyl)methyl]-8-(3-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 15994587
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chloro-5-fluorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one
CID 9893738
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1-methyl-2-[3-(trifluoromethoxy)phenoxy]purin-6-one
CID 11341827
8-(3-Aminopiperidin-1-yl)-7-[(2-chlorophenyl)methyl]-2-[3-(difluoromethoxy)phenoxy]-1-methylpurin-6-one
CID 72778495
2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide
CID 85473049
1-Benzyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 85473052
7-[(4-Chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 86298710

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene (CID 158111479) is 7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene is Cn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.[C-]#[N+]C=C.[C-]#[N+]CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene?
The InChIKey is FQMJKSPPBJRWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O4.C20H14ClF3N4O4.C3H3N/c1-28-10-11-31-20(33)18-19(30(2)22(31)34)29-21(32(18)13-14-6-8-15(24)9-7-14)35-16-4-3-5-17(12-16)36-23(25,26)27;1-27-16-15(17(29)26-18(27)30)28(10-11-5-7-12(21)8-6-11)19(25-16)31-13-3-2-4-14(9-13)32-20(22,23)24;1-3-4-2/h3-9,12H,10-11,13H2,2H3;2-9H,10H2,1H3,(H,26,29,30);3H,1H2.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene?
7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene has a molecular weight of 1039.73 g/mol, XLogP of 9.07, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene is sourced from PubChem (CID 158111479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).