2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol

C163H204Cl2F3N31O6S — CID 159662277

IUPAC2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol
SMILESCC(C)c1cc(CCNc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.CCc1cc(CCNc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(Cl)c5[nH]cc(Cl)c5c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(C(C)(C)C)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(C(F)(F)F)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4ccc(S(C)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C29H39N5O.C28H37N5O.C27H30Cl2N6.C27H35N5O.C26H30F3N5O.C26H33N5O2S/c1-20-18-34(21(2)17-32-20)19-23-7-6-8-24(15-23)26-12-14-31-28(33-26)30-13-11-22-9-10-27(35)25(16-22)29(3,4)5;1-19(2)25-15-22(8-9-27(25)34)10-12-29-28-30-13-11-26(32-28)24-7-5-6-23(14-24)18-33-17-20(3)31-16-21(33)4;1-17-15-35(18(2)13-32-17)16-20-4-3-5-21(10-20)25-7-9-31-27(34-25)30-8-6-19-11-22-24(29)14-33-26(22)23(28)12-19;1-4-23-14-21(8-9-26(23)33)10-12-28-27-29-13-11-25(31-27)24-7-5-6-22(15-24)18-32-17-19(2)30-16-20(32)3;1-17-15-34(18(2)14-32-17)16-20-4-3-5-21(12-20)23-9-11-31-25(33-23)30-10-8-19-6-7-24(35)22(13-19)26(27,28)29;1-18-16-31(19(2)15-29-18)17-21-5-4-6-22(13-21)23-10-12-28-26(30-23)27-11-9-20-7-8-25(34(3)33)24(32)14-20/h6-10,12,14-16,20-21,32,35H,11,13,17-19H2,1-5H3,(H,30,31,33);5-9,11,13-15,19-21,31,34H,10,12,16-18H2,1-4H3,(H,29,30,32);3-5,7,9-12,14,17-18,32-33H,6,8,13,15-16H2,1-2H3,(H,30,31,34);5-9,11,13-15,19-20,30,33H,4,10,12,16-18H2,1-3H3,(H,28,29,31);3-7,9,11-13,17-18,32,35H,8,10,14-16H2,1-2H3,(H,30,31,33);4-8,10,12-14,18-19,29,32H,9,11,15-17H2,1-3H3,(H,27,28,30)/t2*20-,21-;17-,18-;19-,20-;17-,18-;18-,19-,34?/m000000/s1
InChIKeyMSYSGNRNZPEKJB-PDIFFCKVSA-N
MW2853.60 g/mol
LogP27.94
Rot. Bonds45

About 2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol

2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol (PubChem CID 159662277) has the molecular formula C163H204Cl2F3N31O6S and a molecular weight of 2853.60 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol
PubChem CID159662277
Molecular FormulaC163H204Cl2F3N31O6S
Molecular Weight2853.60 g/mol
Exact Mass2850.57
IUPAC Name2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol
SMILESCC(C)c1cc(CCNc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.CCc1cc(CCNc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(Cl)c5[nH]cc(Cl)c5c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(C(C)(C)C)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(C(F)(F)F)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4ccc(S(C)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C29H39N5O.C28H37N5O.C27H30Cl2N6.C27H35N5O.C26H30F3N5O.C26H33N5O2S/c1-20-18-34(21(2)17-32-20)19-23-7-6-8-24(15-23)26-12-14-31-28(33-26)30-13-11-22-9-10-27(35)25(16-22)29(3,4)5;1-19(2)25-15-22(8-9-27(25)34)10-12-29-28-30-13-11-26(32-28)24-7-5-6-23(14-24)18-33-17-20(3)31-16-21(33)4;1-17-15-35(18(2)13-32-17)16-20-4-3-5-21(10-20)25-7-9-31-27(34-25)30-8-6-19-11-22-24(29)14-33-26(22)23(28)12-19;1-4-23-14-21(8-9-26(23)33)10-12-28-27-29-13-11-25(31-27)24-7-5-6-22(15-24)18-32-17-19(2)30-16-20(32)3;1-17-15-34(18(2)14-32-17)16-20-4-3-5-21(12-20)23-9-11-31-25(33-23)30-10-8-19-6-7-24(35)22(13-19)26(27,28)29;1-18-16-31(19(2)15-29-18)17-21-5-4-6-22(13-21)23-10-12-28-26(30-23)27-11-9-20-7-8-25(34(3)33)24(32)14-20/h6-10,12,14-16,20-21,32,35H,11,13,17-19H2,1-5H3,(H,30,31,33);5-9,11,13-15,19-21,31,34H,10,12,16-18H2,1-4H3,(H,29,30,32);3-5,7,9-12,14,17-18,32-33H,6,8,13,15-16H2,1-2H3,(H,30,31,34);5-9,11,13-15,19-20,30,33H,4,10,12,16-18H2,1-3H3,(H,28,29,31);3-7,9,11-13,17-18,32,35H,8,10,14-16H2,1-2H3,(H,30,31,33);4-8,10,12-14,18-19,29,32H,9,11,15-17H2,1-3H3,(H,27,28,30)/t2*20-,21-;17-,18-;19-,20-;17-,18-;18-,19-,34?/m000000/s1
InChIKeyMSYSGNRNZPEKJB-PDIFFCKVSA-N
XLogP27.94
TPSA452.49 Ų
H-Bond Donors18
H-Bond Acceptors36
Rotatable Bonds45
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002853.60
LogP ≤ 527.94
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1036

Analyze 2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol?
The IUPAC name of 2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol (CID 159662277) is 2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol is CC(C)c1cc(CCNc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.CCc1cc(CCNc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(Cl)c5[nH]cc(Cl)c5c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(C(C)(C)C)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4ccc(O)c(C(F)(F)F)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4ccc(S(C)=O)c(O)c4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of 2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol?
The InChIKey is MSYSGNRNZPEKJB-PDIFFCKVSA-N. The full InChI is InChI=1S/C29H39N5O.C28H37N5O.C27H30Cl2N6.C27H35N5O.C26H30F3N5O.C26H33N5O2S/c1-20-18-34(21(2)17-32-20)19-23-7-6-8-24(15-23)26-12-14-31-28(33-26)30-13-11-22-9-10-27(35)25(16-22)29(3,4)5;1-19(2)25-15-22(8-9-27(25)34)10-12-29-28-30-13-11-26(32-28)24-7-5-6-23(14-24)18-33-17-20(3)31-16-21(33)4;1-17-15-35(18(2)13-32-17)16-20-4-3-5-21(10-20)25-7-9-31-27(34-25)30-8-6-19-11-22-24(29)14-33-26(22)23(28)12-19;1-4-23-14-21(8-9-26(23)33)10-12-28-27-29-13-11-25(31-27)24-7-5-6-22(15-24)18-32-17-19(2)30-16-20(32)3;1-17-15-34(18(2)14-32-17)16-20-4-3-5-21(12-20)23-9-11-31-25(33-23)30-10-8-19-6-7-24(35)22(13-19)26(27,28)29;1-18-16-31(19(2)15-29-18)17-21-5-4-6-22(13-21)23-10-12-28-26(30-23)27-11-9-20-7-8-25(34(3)33)24(32)14-20/h6-10,12,14-16,20-21,32,35H,11,13,17-19H2,1-5H3,(H,30,31,33);5-9,11,13-15,19-21,31,34H,10,12,16-18H2,1-4H3,(H,29,30,32);3-5,7,9-12,14,17-18,32-33H,6,8,13,15-16H2,1-2H3,(H,30,31,34);5-9,11,13-15,19-20,30,33H,4,10,12,16-18H2,1-3H3,(H,28,29,31);3-7,9,11-13,17-18,32,35H,8,10,14-16H2,1-2H3,(H,30,31,33);4-8,10,12-14,18-19,29,32H,9,11,15-17H2,1-3H3,(H,27,28,30)/t2*20-,21-;17-,18-;19-,20-;17-,18-;18-,19-,34?/m000000/s1.
What are the key properties of 2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol?
2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol has a molecular weight of 2853.60 g/mol, XLogP of 27.94, 45 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-ethylphenol;5-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-propan-2-ylphenol;4-[2-[[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 159662277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).