5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol

C184H226F7N33O21S7 — CID 159376628

IUPAC5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(OS(N)(=O)=O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(C)(=O)=O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(C)=O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(N)(=O)=O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(N)=O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(OS(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(S(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C27H33FN4O3S.C27H33FN4O2S.2C26H32FN5O4S.2C26H32FN5O3S.C26H32FN5O2S/c1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-25(33)26(14-20)36(3,34)35;1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-25(33)26(14-20)35(3)34;1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-25(24(33)13-19)36-37(28,34)35;1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-24(33)25(13-19)36-37(28,34)35;1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-25(24(33)13-19)36(28,34)35;1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-24(33)25(13-19)36(28,34)35;1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-24(33)25(13-19)35(28)34/h7-14,18-19,30,33H,4-6,15-17H2,1-3H3;7-14,18-19,30,33H,4-6,15-17H2,1-3H3;2*6-13,17-18,30,33H,3-5,14-16H2,1-2H3,(H2,28,34,35);2*6-13,17-18,30,33H,3-5,14-16H2,1-2H3,(H2,28,34,35);6-13,17-18,30,33H,3-5,14-16,28H2,1-2H3/t18-,19-;18-,19-,35?;4*17-,18-;17-,18-,35?/m0000000/s1
InChIKeyLKJXCVQWYSCMDY-OVRGUGJHSA-N
MW3593.50 g/mol
LogP23.00
Rot. Bonds58

About 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol

5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol (PubChem CID 159376628) has the molecular formula C184H226F7N33O21S7 and a molecular weight of 3593.50 g/mol. Its IUPAC name is 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol.

Molecular Properties

Compound Name5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol
PubChem CID159376628
Molecular FormulaC184H226F7N33O21S7
Molecular Weight3593.50 g/mol
Exact Mass3590.56
IUPAC Name5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(OS(N)(=O)=O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(C)(=O)=O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(C)=O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(N)(=O)=O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(N)=O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(OS(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(S(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C27H33FN4O3S.C27H33FN4O2S.2C26H32FN5O4S.2C26H32FN5O3S.C26H32FN5O2S/c1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-25(33)26(14-20)36(3,34)35;1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-25(33)26(14-20)35(3)34;1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-25(24(33)13-19)36-37(28,34)35;1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-24(33)25(13-19)36-37(28,34)35;1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-25(24(33)13-19)36(28,34)35;1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-24(33)25(13-19)36(28,34)35;1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-24(33)25(13-19)35(28)34/h7-14,18-19,30,33H,4-6,15-17H2,1-3H3;7-14,18-19,30,33H,4-6,15-17H2,1-3H3;2*6-13,17-18,30,33H,3-5,14-16H2,1-2H3,(H2,28,34,35);2*6-13,17-18,30,33H,3-5,14-16H2,1-2H3,(H2,28,34,35);6-13,17-18,30,33H,3-5,14-16,28H2,1-2H3/t18-,19-;18-,19-,35?;4*17-,18-;17-,18-,35?/m0000000/s1
InChIKeyLKJXCVQWYSCMDY-OVRGUGJHSA-N
XLogP23.00
TPSA782.36 Ų
H-Bond Donors19
H-Bond Acceptors49
Rotatable Bonds58
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003593.50
LogP ≤ 523.00
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1049

Analyze 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol?
The IUPAC name of 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol (CID 159376628) is 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol.
What is the SMILES notation for 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol?
The canonical SMILES for 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol is C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(OS(N)(=O)=O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(C)(=O)=O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(C)=O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(N)(=O)=O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(S(N)=O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(OS(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(S(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol?
The InChIKey is LKJXCVQWYSCMDY-OVRGUGJHSA-N. The full InChI is InChI=1S/C27H33FN4O3S.C27H33FN4O2S.2C26H32FN5O4S.2C26H32FN5O3S.C26H32FN5O2S/c1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-25(33)26(14-20)36(3,34)35;1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-25(33)26(14-20)35(3)34;1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-25(24(33)13-19)36-37(28,34)35;1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-24(33)25(13-19)36-37(28,34)35;1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-25(24(33)13-19)36(28,34)35;1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-24(33)25(13-19)36(28,34)35;1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-24(33)25(13-19)35(28)34/h7-14,18-19,30,33H,4-6,15-17H2,1-3H3;7-14,18-19,30,33H,4-6,15-17H2,1-3H3;2*6-13,17-18,30,33H,3-5,14-16H2,1-2H3,(H2,28,34,35);2*6-13,17-18,30,33H,3-5,14-16H2,1-2H3,(H2,28,34,35);6-13,17-18,30,33H,3-5,14-16,28H2,1-2H3/t18-,19-;18-,19-,35?;4*17-,18-;17-,18-,35?/m0000000/s1.
What are the key properties of 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol?
5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol has a molecular weight of 3593.50 g/mol, XLogP of 23.00, 58 rotatable bonds, 19 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol is sourced from PubChem (CID 159376628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).