2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide

C60H44F8N12O10S2 — CID 89428971

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4ncn(-c5ccc(OC(F)(F)F)cc5)c4n3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4ncn(-c5ccc(OC(F)(F)F)cc5)c4n3)cc12
InChIInChI=1S/2C30H22F4N6O5S/c2*1-35-29(41)25-21-12-20(23(39(2)46(3,42)43)13-24(21)44-26(25)16-4-6-17(31)7-5-16)27-36-14-22-28(38-27)40(15-37-22)18-8-10-19(11-9-18)45-30(32,33)34/h2*4-15H,1-3H3,(H,35,41)
InChIKeyIOMSJTGNGLRHPI-UHFFFAOYSA-N
MW1309.20 g/mol
LogP11.38
Rot. Bonds14

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide (PubChem CID 89428971) has the molecular formula C60H44F8N12O10S2 and a molecular weight of 1309.20 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide
PubChem CID89428971
Molecular FormulaC60H44F8N12O10S2
Molecular Weight1309.20 g/mol
Exact Mass1308.26
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4ncn(-c5ccc(OC(F)(F)F)cc5)c4n3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4ncn(-c5ccc(OC(F)(F)F)cc5)c4n3)cc12
InChIInChI=1S/2C30H22F4N6O5S/c2*1-35-29(41)25-21-12-20(23(39(2)46(3,42)43)13-24(21)44-26(25)16-4-6-17(31)7-5-16)27-36-14-22-28(38-27)40(15-37-22)18-8-10-19(11-9-18)45-30(32,33)34/h2*4-15H,1-3H3,(H,35,41)
InChIKeyIOMSJTGNGLRHPI-UHFFFAOYSA-N
XLogP11.38
TPSA264.90 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.20
LogP ≤ 511.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide (CID 89428971) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4ncn(-c5ccc(OC(F)(F)F)cc5)c4n3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4ncn(-c5ccc(OC(F)(F)F)cc5)c4n3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide?
The InChIKey is IOMSJTGNGLRHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H22F4N6O5S/c2*1-35-29(41)25-21-12-20(23(39(2)46(3,42)43)13-24(21)44-26(25)16-4-6-17(31)7-5-16)27-36-14-22-28(38-27)40(15-37-22)18-8-10-19(11-9-18)45-30(32,33)34/h2*4-15H,1-3H3,(H,35,41).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide has a molecular weight of 1309.20 g/mol, XLogP of 11.38, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[9-[4-(trifluoromethoxy)phenyl]purin-2-yl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89428971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).