4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide

C25H31FN6O2S — CID 58603515

About 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide

4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide (PubChem CID 58603515) has the molecular formula C25H31FN6O2S and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide.

Molecular Properties

• Compound Name: 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide
• PubChem CID: 58603515
• Molecular Formula: C25H31FN6O2S
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.22
• IUPAC Name: 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide
• SMILES: C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(S(N)=O)c(O)c4)n3)c2)[C@@H](C)CN1
• InChI: InChI=1S/C25H31FN6O2S/c1-16-14-32(17(2)13-30-16)15-19-3-5-21(26)20(11-19)22-8-10-29-25(31-22)28-9-7-18-4-6-24(35(27)34)23(33)12-18/h3-6,8,10-12,16-17,30,33H,7,9,13-15,27H2,1-2H3,(H,28,29,31)/t16-,17-,35?/m0/s1
• InChIKey: ZVIZWBSGDZDDPK-WKTTVIMFSA-N
• XLogP: 2.81
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide?

The IUPAC name of 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide (CID 58603515) is 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide.

What is the SMILES notation for 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide?

The canonical SMILES for 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide is C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(S(N)=O)c(O)c4)n3)c2)[C@@H](C)CN1.

What is the InChIKey of 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide?

The InChIKey is ZVIZWBSGDZDDPK-WKTTVIMFSA-N. The full InChI is InChI=1S/C25H31FN6O2S/c1-16-14-32(17(2)13-30-16)15-19-3-5-21(26)20(11-19)22-8-10-29-25(31-22)28-9-7-18-4-6-24(35(27)34)23(33)12-18/h3-6,8,10-12,16-17,30,33H,7,9,13-15,27H2,1-2H3,(H,28,29,31)/t16-,17-,35?/m0/s1.

What are the key properties of 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide?

4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide has a molecular weight of 498.63 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide is sourced from PubChem (CID 58603515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).