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

C29H22F2N6O4S — CID 71510121

IUPAC2-(4-fluorophenyl)-5-[9-(4-fluorophenyl)purin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4ncn(-c5ccc(F)cc5)c4n3)cc12
InChIInChI=1S/C29H22F2N6O4S/c1-32-29(38)25-21-12-20(27-33-14-22-28(35-27)37(15-34-22)19-10-8-18(31)9-11-19)23(36(2)42(3,39)40)13-24(21)41-26(25)16-4-6-17(30)7-5-16/h4-15H,1-3H3,(H,32,38)
InChIKeyVOWBHIZXXQCION-UHFFFAOYSA-N
MW588.60 g/mol
LogP4.93
Rot. Bonds6

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

2-(4-fluorophenyl)-5-[9-(4-fluorophenyl)purin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71510121) has the molecular formula C29H22F2N6O4S and a molecular weight of 588.60 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[9-(4-fluorophenyl)purin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[9-(4-fluorophenyl)purin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71510121
Molecular FormulaC29H22F2N6O4S
Molecular Weight588.60 g/mol
Exact Mass588.14
IUPAC Name2-(4-fluorophenyl)-5-[9-(4-fluorophenyl)purin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4ncn(-c5ccc(F)cc5)c4n3)cc12
InChIInChI=1S/C29H22F2N6O4S/c1-32-29(38)25-21-12-20(27-33-14-22-28(35-27)37(15-34-22)19-10-8-18(31)9-11-19)23(36(2)42(3,39)40)13-24(21)41-26(25)16-4-6-17(30)7-5-16/h4-15H,1-3H3,(H,32,38)
InChIKeyVOWBHIZXXQCION-UHFFFAOYSA-N
XLogP4.93
TPSA123.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[9-(4-fluorophenyl)purin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[9-(4-fluorophenyl)purin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71510121) is 2-(4-fluorophenyl)-5-[9-(4-fluorophenyl)purin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[9-(4-fluorophenyl)purin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[9-(4-fluorophenyl)purin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ncc4ncn(-c5ccc(F)cc5)c4n3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[9-(4-fluorophenyl)purin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is VOWBHIZXXQCION-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O4S/c1-32-29(38)25-21-12-20(27-33-14-22-28(35-27)37(15-34-22)19-10-8-18(31)9-11-19)23(36(2)42(3,39)40)13-24(21)41-26(25)16-4-6-17(30)7-5-16/h4-15H,1-3H3,(H,32,38).
What are the key properties of 2-(4-fluorophenyl)-5-[9-(4-fluorophenyl)purin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[9-(4-fluorophenyl)purin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 588.60 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[9-(4-fluorophenyl)purin-2-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71510121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).