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

C30H22FN7O4S — CID 71510123

IUPAC5-[9-(4-cyanophenyl)purin-2-yl]-2-(4-fluorophenyl)-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(C#N)cc5)c4n3)cc12
InChIInChI=1S/C30H22FN7O4S/c1-33-30(39)26-22-12-21(28-34-15-23-29(36-28)38(16-35-23)20-10-4-17(14-32)5-11-20)24(37(2)43(3,40)41)13-25(22)42-27(26)18-6-8-19(31)9-7-18/h4-13,15-16H,1-3H3,(H,33,39)
InChIKeyITTIOFQUTQMGIW-UHFFFAOYSA-N
MW595.62 g/mol
LogP4.66
Rot. Bonds6

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

5-[9-(4-cyanophenyl)purin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71510123) has the molecular formula C30H22FN7O4S and a molecular weight of 595.62 g/mol. Its IUPAC name is 5-[9-(4-cyanophenyl)purin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[9-(4-cyanophenyl)purin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71510123
Molecular FormulaC30H22FN7O4S
Molecular Weight595.62 g/mol
Exact Mass595.14
IUPAC Name5-[9-(4-cyanophenyl)purin-2-yl]-2-(4-fluorophenyl)-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(C#N)cc5)c4n3)cc12
InChIInChI=1S/C30H22FN7O4S/c1-33-30(39)26-22-12-21(28-34-15-23-29(36-28)38(16-35-23)20-10-4-17(14-32)5-11-20)24(37(2)43(3,40)41)13-25(22)42-27(26)18-6-8-19(31)9-7-18/h4-13,15-16H,1-3H3,(H,33,39)
InChIKeyITTIOFQUTQMGIW-UHFFFAOYSA-N
XLogP4.66
TPSA147.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[9-(4-cyanophenyl)purin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[9-(4-cyanophenyl)purin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71510123) is 5-[9-(4-cyanophenyl)purin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[9-(4-cyanophenyl)purin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[9-(4-cyanophenyl)purin-2-yl]-2-(4-fluorophenyl)-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(C#N)cc5)c4n3)cc12.
What is the InChIKey of 5-[9-(4-cyanophenyl)purin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is ITTIOFQUTQMGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN7O4S/c1-33-30(39)26-22-12-21(28-34-15-23-29(36-28)38(16-35-23)20-10-4-17(14-32)5-11-20)24(37(2)43(3,40)41)13-25(22)42-27(26)18-6-8-19(31)9-7-18/h4-13,15-16H,1-3H3,(H,33,39).
What are the key properties of 5-[9-(4-cyanophenyl)purin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[9-(4-cyanophenyl)purin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 595.62 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(4-cyanophenyl)purin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71510123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).