(2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C27H30BrFN6O3S — CID 66832690

About (2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 66832690) has the molecular formula C27H30BrFN6O3S and a molecular weight of 617.55 g/mol. Its IUPAC name is (2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 66832690
• Molecular Formula: C27H30BrFN6O3S
• Molecular Weight: 617.55 g/mol
• Exact Mass: 616.13
• IUPAC Name: (2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: CN1CCN(c2nc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)cc(-c3ccc(Br)cc3)n2)CC1
• InChI: InChI=1S/C27H30BrFN6O3S/c1-33-13-15-34(16-14-33)27-31-22(17-24(32-27)19-4-6-20(28)7-5-19)18-30-26(36)25-3-2-12-35(25)39(37,38)23-10-8-21(29)9-11-23/h4-11,17,25H,2-3,12-16,18H2,1H3,(H,30,36)/t25-/m0/s1
• InChIKey: YQZLPIFWDLHJDN-VWLOTQADSA-N
• XLogP: 3.27
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.55
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 66832690) is (2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is CN1CCN(c2nc(CNC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)cc(-c3ccc(Br)cc3)n2)CC1.

What is the InChIKey of (2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The InChIKey is YQZLPIFWDLHJDN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30BrFN6O3S/c1-33-13-15-34(16-14-33)27-31-22(17-24(32-27)19-4-6-20(28)7-5-19)18-30-26(36)25-3-2-12-35(25)39(37,38)23-10-8-21(29)9-11-23/h4-11,17,25H,2-3,12-16,18H2,1H3,(H,30,36)/t25-/m0/s1.

What are the key properties of (2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

(2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 617.55 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[6-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 66832690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).