Question 1

What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3,3-dideuterio-3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;3-[[(2S)-4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]methyl]-1H-indole;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;5-fluoro-2-(3-phenylpropyl)-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(3S)-3-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine?

Accepted Answer

The IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3,3-dideuterio-3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;3-[[(2S)-4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]methyl]-1H-indole;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;5-fluoro-2-(3-phenylpropyl)-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(3S)-3-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine (CID 159740281) is N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3,3-dideuterio-3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;3-[[(2S)-4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]methyl]-1H-indole;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;5-fluoro-2-(3-phenylpropyl)-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(3S)-3-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine.

Question 2

What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3,3-dideuterio-3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;3-[[(2S)-4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]methyl]-1H-indole;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;5-fluoro-2-(3-phenylpropyl)-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(3S)-3-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine?

Accepted Answer

The canonical SMILES for N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3,3-dideuterio-3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;3-[[(2S)-4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]methyl]-1H-indole;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;5-fluoro-2-(3-phenylpropyl)-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(3S)-3-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine is CC(C)C1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CC(C)C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)CCN1.CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C1CNC1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(C(F)(F)F)c3)n2)c1)C1CCNCC1.CCN(Cc1cccc(-c2ccnc(CCCc3cccs3)n2)c1)C[C@H]1CCCNC1.CC[C@@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3cccc(Cl)c3)ncc2F)c1.C[C@@H]1CNC[C@H](C)N1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.C[C@H]1CCCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.Fc1cc(F)cc(CCCc2nccc(-c3cccc(CN4CCN[C@@H](Cc5c[nH]c6ccccc56)C4)c3)n2)c1.Fc1cccc(CCCc2ncc(F)c(-c3cccc(CCC4CCNCC4)c3)n2)c1.Fc1cccc(CCCc2nccc(-c3cccc(CCC4CCNCC4)c3)n2)c1.Fc1cnc(CCCc2cccc(Cl)c2)nc1-c1cccc(CCC2CCNCC2)c1.Fc1cnc(CCCc2ccccc2)nc1-c1cccc(CCC2CCNCC2)c1.[2H]C([2H])(CCc1nccc(-c2cccc(CN3CCNC[C@@H]3C)c2)n1)c1cc(F)cc(F)c1.

Question 3

What is the InChIKey of N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3,3-dideuterio-3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;3-[[(2S)-4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]methyl]-1H-indole;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;5-fluoro-2-(3-phenylpropyl)-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(3S)-3-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine?

Accepted Answer

The InChIKey is NCJFROBWUQJUBI-UJSBJDTRSA-N. The full InChI is InChI=1S/C33H33F2N5.C28H33F3N4.C28H36N4O.C27H32F2N4.C26H29ClFN3.2C26H30F2N4.C26H29F2N3.2C26H30FN3.C26H34N4S.C26H31N3O.2C25H28F2N4.C24H28ClFN4O2S/c34-27-16-23(17-28(35)19-27)5-4-10-33-37-12-11-31(39-33)25-7-3-6-24(15-25)21-40-14-13-36-29(22-40)18-26-20-38-32-9-2-1-8-30(26)32;1-2-35(25-12-15-32-16-13-25)20-22-8-3-9-23(18-22)26-14-17-33-27(34-26)11-5-7-21-6-4-10-24(19-21)28(29,30)31;1-21(2)17-25-20-32(16-15-29-25)19-23-6-3-7-24(18-23)27-13-14-30-28(31-27)8-4-5-22-9-11-26(33)12-10-22;1-19(2)26-17-30-11-12-33(26)18-21-6-3-7-22(13-21)25-9-10-31-27(32-25)8-4-5-20-14-23(28)16-24(29)15-20;27-23-8-2-5-20(17-23)6-3-9-25-30-18-24(28)26(31-25)22-7-1-4-21(16-22)11-10-19-12-14-29-15-13-19;1-18-15-29-16-19(2)32(18)17-21-6-3-7-22(11-21)25-9-10-30-26(31-25)8-4-5-20-12-23(27)14-24(28)13-20;1-2-24-17-29-11-12-32(24)18-20-6-3-7-21(13-20)25-9-10-30-26(31-25)8-4-5-19-14-22(27)16-23(28)15-19;27-23-8-2-5-20(17-23)6-3-9-25-30-18-24(28)26(31-25)22-7-1-4-21(16-22)11-10-19-12-14-29-15-13-19;27-24-8-2-5-21(19-24)6-3-9-26-29-17-14-25(30-26)23-7-1-4-22(18-23)11-10-20-12-15-28-16-13-20;27-24-19-29-25(11-5-8-20-6-2-1-3-7-20)30-26(24)23-10-4-9-22(18-23)13-12-21-14-16-28-17-15-21;1-2-30(20-22-8-5-14-27-18-22)19-21-7-3-9-23(17-21)25-13-15-28-26(29-25)12-4-10-24-11-6-16-31-24;1-20-6-2-3-17-29(20)19-22-8-4-9-23(18-22)25-15-16-27-26(28-25)10-5-7-21-11-13-24(30)14-12-21;1-18-16-28-10-11-31(18)17-20-5-2-6-21(12-20)24-8-9-29-25(30-24)7-3-4-19-13-22(26)15-23(27)14-19;1-2-31(23-15-28-16-23)17-19-6-3-7-20(11-19)24-9-10-29-25(30-24)8-4-5-18-12-21(26)14-22(27)13-18;1-33(31,32)30(13-5-12-27)17-19-8-2-9-20(14-19)24-22(26)16-28-23(29-24)11-4-7-18-6-3-10-21(25)15-18/h1-3,6-9,11-12,15-17,19-20,29,36,38H,4-5,10,13-14,18,21-22H2;3-4,6,8-10,14,17-19,25,32H,2,5,7,11-13,15-16,20H2,1H3;3,6-7,9-14,18,21,25,29,33H,4-5,8,15-17,19-20H2,1-2H3;3,6-7,9-10,13-16,19,26,30H,4-5,8,11-12,17-18H2,1-2H3;1-2,4-5,7-8,16-19,29H,3,6,9-15H2;3,6-7,9-14,18-19,29H,4-5,8,15-17H2,1-2H3;3,6-7,9-10,13-16,24,29H,2,4-5,8,11-12,17-18H2,1H3;1-2,4-5,7-8,16-19,29H,3,6,9-15H2;1-2,4-5,7-8,14,17-20,28H,3,6,9-13,15-16H2;1-4,6-7,9-10,18-19,21,28H,5,8,11-17H2;3,6-7,9,11,13,15-17,22,27H,2,4-5,8,10,12,14,18-20H2,1H3;4,8-9,11-16,18,20,30H,2-3,5-7,10,17,19H2,1H3;2,5-6,8-9,12-15,18,28H,3-4,7,10-11,16-17H2,1H3;3,6-7,9-14,23,28H,2,4-5,8,15-17H2,1H3;2-3,6,8-10,14-16H,4-5,7,11-13,17,27H2,1H3/t29-;;25-;;;18-,19+;24-;;;;22-;20-;18-;;/m0.0...1...000../s1/i;;;;;;;;;;;;4D2;;.

Question 4

What are the key properties of N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3,3-dideuterio-3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;3-[[(2S)-4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]methyl]-1H-indole;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;5-fluoro-2-(3-phenylpropyl)-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(3S)-3-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine?

Accepted Answer

N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3,3-dideuterio-3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;3-[[(2S)-4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]methyl]-1H-indole;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;5-fluoro-2-(3-phenylpropyl)-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(3S)-3-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine has a molecular weight of 6629.46 g/mol, XLogP of 77.40, 126 rotatable bonds, 17 hydrogen bond donors, and 59 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3,3-dideuterio-3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;3-[[(2S)-4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]methyl]-1H-indole;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;5-fluoro-2-(3-phenylpropyl)-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(3S)-3-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine is sourced from PubChem (CID 159740281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3,3-dideuterio-3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;3-[[(2S)-4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]methyl]-1H-indole;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;5-fluoro-2-(3-phenylpropyl)-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(3S)-3-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine
PubChem CID	159740281
Molecular Formula	C398H461Cl2F21N56O4S2
Molecular Weight	6629.46 g/mol
Exact Mass	6623.62
IUPAC Name	N-(3-aminopropyl)-N-[[3-[2-[3-(3-chlorophenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3,3-dideuterio-3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;3-[[(2S)-4-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]methyl]-1H-indole;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;5-fluoro-2-(3-phenylpropyl)-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(3S)-3-(2-methylpropyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine
SMILES	CC(C)C1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CC(C)C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)CCN1.CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C1CNC1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(C(F)(F)F)c3)n2)c1)C1CCNCC1.CCN(Cc1cccc(-c2ccnc(CCCc3cccs3)n2)c1)C[C@H]1CCCNC1.CC[C@@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3cccc(Cl)c3)ncc2F)c1.C[C@@H]1CNC[C@H](C)N1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.C[C@H]1CCCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.Fc1cc(F)cc(CCCc2nccc(-c3cccc(CN4CCN[C@@H](Cc5c[nH]c6ccccc56)C4)c3)n2)c1.Fc1cccc(CCCc2ncc(F)c(-c3cccc(CCC4CCNCC4)c3)n2)c1.Fc1cccc(CCCc2nccc(-c3cccc(CCC4CCNCC4)c3)n2)c1.Fc1cnc(CCCc2cccc(Cl)c2)nc1-c1cccc(CCC2CCNCC2)c1.Fc1cnc(CCCc2ccccc2)nc1-c1cccc(CCC2CCNCC2)c1.[2H]C([2H])(CCc1nccc(-c2cccc(CN3CCNC[C@@H]3C)c2)n1)c1cc(F)cc(F)c1
InChI	InChI=1S/C33H33F2N5.C28H33F3N4.C28H36N4O.C27H32F2N4.C26H29ClFN3.2C26H30F2N4.C26H29F2N3.2C26H30FN3.C26H34N4S.C26H31N3O.2C25H28F2N4.C24H28ClFN4O2S/c34-27-16-23(17-28(35)19-27)5-4-10-33-37-12-11-31(39-33)25-7-3-6-24(15-25)21-40-14-13-36-29(22-40)18-26-20-38-32-9-2-1-8-30(26)32;1-2-35(25-12-15-32-16-13-25)20-22-8-3-9-23(18-22)26-14-17-33-27(34-26)11-5-7-21-6-4-10-24(19-21)28(29,30)31;1-21(2)17-25-20-32(16-15-29-25)19-23-6-3-7-24(18-23)27-13-14-30-28(31-27)8-4-5-22-9-11-26(33)12-10-22;1-19(2)26-17-30-11-12-33(26)18-21-6-3-7-22(13-21)25-9-10-31-27(32-25)8-4-5-20-14-23(28)16-24(29)15-20;27-23-8-2-5-20(17-23)6-3-9-25-30-18-24(28)26(31-25)22-7-1-4-21(16-22)11-10-19-12-14-29-15-13-19;1-18-15-29-16-19(2)32(18)17-21-6-3-7-22(11-21)25-9-10-30-26(31-25)8-4-5-20-12-23(27)14-24(28)13-20;1-2-24-17-29-11-12-32(24)18-20-6-3-7-21(13-20)25-9-10-30-26(31-25)8-4-5-19-14-22(27)16-23(28)15-19;27-23-8-2-5-20(17-23)6-3-9-25-30-18-24(28)26(31-25)22-7-1-4-21(16-22)11-10-19-12-14-29-15-13-19;27-24-8-2-5-21(19-24)6-3-9-26-29-17-14-25(30-26)23-7-1-4-22(18-23)11-10-20-12-15-28-16-13-20;27-24-19-29-25(11-5-8-20-6-2-1-3-7-20)30-26(24)23-10-4-9-22(18-23)13-12-21-14-16-28-17-15-21;1-2-30(20-22-8-5-14-27-18-22)19-21-7-3-9-23(17-21)25-13-15-28-26(29-25)12-4-10-24-11-6-16-31-24;1-20-6-2-3-17-29(20)19-22-8-4-9-23(18-22)25-15-16-27-26(28-25)10-5-7-21-11-13-24(30)14-12-21;1-18-16-28-10-11-31(18)17-20-5-2-6-21(12-20)24-8-9-29-25(30-24)7-3-4-19-13-22(26)15-23(27)14-19;1-2-31(23-15-28-16-23)17-19-6-3-7-20(11-19)24-9-10-29-25(30-24)8-4-5-18-12-21(26)14-22(27)13-18;1-33(31,32)30(13-5-12-27)17-19-8-2-9-20(14-19)24-22(26)16-28-23(29-24)11-4-7-18-6-3-10-21(25)15-18/h1-3,6-9,11-12,15-17,19-20,29,36,38H,4-5,10,13-14,18,21-22H2;3-4,6,8-10,14,17-19,25,32H,2,5,7,11-13,15-16,20H2,1H3;3,6-7,9-14,18,21,25,29,33H,4-5,8,15-17,19-20H2,1-2H3;3,6-7,9-10,13-16,19,26,30H,4-5,8,11-12,17-18H2,1-2H3;1-2,4-5,7-8,16-19,29H,3,6,9-15H2;3,6-7,9-14,18-19,29H,4-5,8,15-17H2,1-2H3;3,6-7,9-10,13-16,24,29H,2,4-5,8,11-12,17-18H2,1H3;1-2,4-5,7-8,16-19,29H,3,6,9-15H2;1-2,4-5,7-8,14,17-20,28H,3,6,9-13,15-16H2;1-4,6-7,9-10,18-19,21,28H,5,8,11-17H2;3,6-7,9,11,13,15-17,22,27H,2,4-5,8,10,12,14,18-20H2,1H3;4,8-9,11-16,18,20,30H,2-3,5-7,10,17,19H2,1H3;2,5-6,8-9,12-15,18,28H,3-4,7,10-11,16-17H2,1H3;3,6-7,9-14,23,28H,2,4-5,8,15-17H2,1H3;2-3,6,8-10,14-16H,4-5,7,11-13,17,27H2,1H3/t29-;;25-;;;18-,19+;24-;;;;22-;20-;18-;;/m0.0...1...000../s1/i;;;;;;;;;;;;4D2;;
InChIKey	NCJFROBWUQJUBI-UJSBJDTRSA-N
XLogP	77.40
TPSA	695.14 Å²
H-Bond Donors	17
H-Bond Acceptors	59
Rotatable Bonds	126
Heavy Atoms	483
Complexity	—

Rule	Value
MW ≤ 500	6629.46
LogP ≤ 5	77.40
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	59

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions