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

C30H22F4N6O5S — CID 71509980

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
InChIInChI=1S/C30H22F4N6O5S/c1-35-29(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/h4-15H,1-3H3,(H,35,41)
InChIKeyPOKOQQZKECEAMY-UHFFFAOYSA-N
MW654.60 g/mol
LogP5.69
Rot. Bonds7

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 71509980) has the molecular formula C30H22F4N6O5S and a molecular weight of 654.60 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 CID71509980
Molecular FormulaC30H22F4N6O5S
Molecular Weight654.60 g/mol
Exact Mass654.13
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
InChIInChI=1S/C30H22F4N6O5S/c1-35-29(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/h4-15H,1-3H3,(H,35,41)
InChIKeyPOKOQQZKECEAMY-UHFFFAOYSA-N
XLogP5.69
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.60
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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 71509980) 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.
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 POKOQQZKECEAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F4N6O5S/c1-35-29(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/h4-15H,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 654.60 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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 71509980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).