N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide

C28H31F2N7O3S — CID 135240384

About N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide

N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (PubChem CID 135240384) has the molecular formula C28H31F2N7O3S and a molecular weight of 583.67 g/mol. Its IUPAC name is N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
• PubChem CID: 135240384
• Molecular Formula: C28H31F2N7O3S
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.22
• IUPAC Name: N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
• SMILES: CCC(C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1
• InChI: InChI=1S/C28H31F2N7O3S/c1-4-22(37-13-11-36(2)12-14-37)27(38)33-21-9-5-7-17-18(15-31-26(17)21)25-19(29)16-32-28(35-25)34-20-8-6-10-23(24(20)30)41(3,39)40/h5-10,15-16,22,31H,4,11-14H2,1-3H3,(H,33,38)(H,32,34,35)
• InChIKey: CJUARKYQFZUURR-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 123.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?

The IUPAC name of N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (CID 135240384) is N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.

What is the SMILES notation for N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?

The canonical SMILES for N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is CCC(C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)CC1.

What is the InChIKey of N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?

The InChIKey is CJUARKYQFZUURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O3S/c1-4-22(37-13-11-36(2)12-14-37)27(38)33-21-9-5-7-17-18(15-31-26(17)21)25-19(29)16-32-28(35-25)34-20-8-6-10-23(24(20)30)41(3,39)40/h5-10,15-16,22,31H,4,11-14H2,1-3H3,(H,33,38)(H,32,34,35).

What are the key properties of N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?

N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide has a molecular weight of 583.67 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 135240384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).