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

C25H31FN6O3S — CID 58603470

IUPAC4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfonamide
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(S(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C25H31FN6O3S/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(23(33)12-18)36(27,34)35/h3-6,8,10-12,16-17,30,33H,7,9,13-15H2,1-2H3,(H2,27,34,35)(H,28,29,31)/t16-,17-/m0/s1
InChIKeyJPHFHKFJQGAWPF-IRXDYDNUSA-N
MW514.63 g/mol
LogP2.47
Rot. Bonds8

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

4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfonamide (PubChem CID 58603470) has the molecular formula C25H31FN6O3S and a molecular weight of 514.63 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-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfonamide
PubChem CID58603470
Molecular FormulaC25H31FN6O3S
Molecular Weight514.63 g/mol
Exact Mass514.22
IUPAC Name4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfonamide
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(S(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C25H31FN6O3S/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(23(33)12-18)36(27,34)35/h3-6,8,10-12,16-17,30,33H,7,9,13-15H2,1-2H3,(H2,27,34,35)(H,28,29,31)/t16-,17-/m0/s1
InChIKeyJPHFHKFJQGAWPF-IRXDYDNUSA-N
XLogP2.47
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-hydroxybenzenesulfonamide?
The IUPAC name of 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfonamide (CID 58603470) is 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfonamide.
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-hydroxybenzenesulfonamide?
The canonical SMILES for 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfonamide is C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(S(N)(=O)=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-hydroxybenzenesulfonamide?
The InChIKey is JPHFHKFJQGAWPF-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H31FN6O3S/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(23(33)12-18)36(27,34)35/h3-6,8,10-12,16-17,30,33H,7,9,13-15H2,1-2H3,(H2,27,34,35)(H,28,29,31)/t16-,17-/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-hydroxybenzenesulfonamide?
4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfonamide has a molecular weight of 514.63 g/mol, XLogP of 2.47, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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-hydroxybenzenesulfonamide is sourced from PubChem (CID 58603470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).