5-[4-amino-6-(4-fluoro-1H-indol-2-yl)pyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C30H24F2N6O4S — CID 89436627

About 5-[4-amino-6-(4-fluoro-1H-indol-2-yl)pyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[4-amino-6-(4-fluoro-1H-indol-2-yl)pyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 89436627) has the molecular formula C30H24F2N6O4S and a molecular weight of 602.62 g/mol. Its IUPAC name is 5-[4-amino-6-(4-fluoro-1H-indol-2-yl)pyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-amino-6-(4-fluoro-1H-indol-2-yl)pyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 89436627
• Molecular Formula: C30H24F2N6O4S
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.15
• IUPAC Name: 5-[4-amino-6-(4-fluoro-1H-indol-2-yl)pyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3nc(N)cc(-c4cc5c(F)cccc5[nH]4)n3)cc12
• InChI: InChI=1S/C30H24F2N6O4S/c1-34-30(39)27-19-11-18(29-36-23(13-26(33)37-29)22-12-17-20(32)5-4-6-21(17)35-22)24(38(2)43(3,40)41)14-25(19)42-28(27)15-7-9-16(31)10-8-15/h4-14,35H,1-3H3,(H,34,39)(H2,33,36,37)
• InChIKey: YAUXGIPNYCVXDJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 147.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-6-(4-fluoro-1H-indol-2-yl)pyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[4-amino-6-(4-fluoro-1H-indol-2-yl)pyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 89436627) is 5-[4-amino-6-(4-fluoro-1H-indol-2-yl)pyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[4-amino-6-(4-fluoro-1H-indol-2-yl)pyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[4-amino-6-(4-fluoro-1H-indol-2-yl)pyrimidin-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(-c3nc(N)cc(-c4cc5c(F)cccc5[nH]4)n3)cc12.

What is the InChIKey of 5-[4-amino-6-(4-fluoro-1H-indol-2-yl)pyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is YAUXGIPNYCVXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N6O4S/c1-34-30(39)27-19-11-18(29-36-23(13-26(33)37-29)22-12-17-20(32)5-4-6-21(17)35-22)24(38(2)43(3,40)41)14-25(19)42-28(27)15-7-9-16(31)10-8-15/h4-14,35H,1-3H3,(H,34,39)(H2,33,36,37).

What are the key properties of 5-[4-amino-6-(4-fluoro-1H-indol-2-yl)pyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[4-amino-6-(4-fluoro-1H-indol-2-yl)pyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 602.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-6-(4-fluoro-1H-indol-2-yl)pyrimidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89436627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).