4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine

C208H250Cl2F8N38O4 — CID 158829394

IUPAC4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine
SMILESCCN(CCC1CCCC1)Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1.CCN(CCCN)Cc1cccc(-c2ncc(F)c(NCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(OC)c3)n2)c1)C1CCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3nn[nH]n3)n2)c1)C1CCNCC1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(Cl)c5[nH]cc(Cl)c5c4)n3)c2)[C@@H](C)CN1.Cc1c(CN2CCNC[C@@H]2C)cccc1-c1ccnc(CCCc2cc(F)cc(F)c2)n1.Cc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(CCCc2cc(F)cc(F)c2)n1.O=C(O)CCC1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C29H36FN3.C27H30Cl2N6.C27H30F2N4O2.C27H34N4O.2C26H30F2N4.C24H30FN5O.C22H30N8/c1-2-33(19-17-23-8-3-4-9-23)22-25-12-5-13-26(20-25)28-16-18-31-29(32-28)15-7-11-24-10-6-14-27(30)21-24;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;28-22-14-19(15-23(29)16-22)3-2-6-26-31-10-9-25(32-26)21-5-1-4-20(13-21)18-33-12-11-30-17-24(33)7-8-27(34)35;1-3-31(24-13-15-28-19-24)20-22-9-4-10-23(17-22)26-14-16-29-27(30-26)12-6-8-21-7-5-11-25(18-21)32-2;1-18-16-29-11-12-32(18)17-21-6-4-7-24(19(21)2)25-9-10-30-26(31-25)8-3-5-20-13-22(27)15-23(28)14-20;1-18-6-7-21(17-32-11-10-29-16-19(32)2)14-24(18)25-8-9-30-26(31-25)5-3-4-20-12-22(27)15-23(28)13-20;1-2-30(14-4-12-26)17-19-5-3-6-20(15-19)23-28-16-22(25)24(29-23)27-13-11-18-7-9-21(31)10-8-18;1-2-30(19-9-12-23-13-10-19)16-17-5-3-6-18(15-17)20-11-14-24-21(25-20)7-4-8-22-26-28-29-27-22/h5-6,10,12-14,16,18,20-21,23H,2-4,7-9,11,15,17,19,22H2,1H3;3-5,7,9-12,14,17-18,32-33H,6,8,13,15-16H2,1-2H3,(H,30,31,34);1,4-5,9-10,13-16,24,30H,2-3,6-8,11-12,17-18H2,(H,34,35);4-5,7,9-11,14,16-18,24,28H,3,6,8,12-13,15,19-20H2,1-2H3;4,6-7,9-10,13-15,18,29H,3,5,8,11-12,16-17H2,1-2H3;6-9,12-15,19,29H,3-5,10-11,16-17H2,1-2H3;3,5-10,15-16,31H,2,4,11-14,17,26H2,1H3,(H,27,28,29);3,5-6,11,14-15,19,23H,2,4,7-10,12-13,16H2,1H3,(H,26,27,28,29)/t;17-,18-;;;18-;19-;;/m.0..00../s1
InChIKeyIWVWRSDSIKZTNI-UPMRNNOISA-N
MW3569.44 g/mol
LogP36.99
Rot. Bonds72

About 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine

4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine (PubChem CID 158829394) has the molecular formula C208H250Cl2F8N38O4 and a molecular weight of 3569.44 g/mol. Its IUPAC name is 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine
PubChem CID158829394
Molecular FormulaC208H250Cl2F8N38O4
Molecular Weight3569.44 g/mol
Exact Mass3565.98
IUPAC Name4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine
SMILESCCN(CCC1CCCC1)Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1.CCN(CCCN)Cc1cccc(-c2ncc(F)c(NCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(OC)c3)n2)c1)C1CCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3nn[nH]n3)n2)c1)C1CCNCC1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(Cl)c5[nH]cc(Cl)c5c4)n3)c2)[C@@H](C)CN1.Cc1c(CN2CCNC[C@@H]2C)cccc1-c1ccnc(CCCc2cc(F)cc(F)c2)n1.Cc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(CCCc2cc(F)cc(F)c2)n1.O=C(O)CCC1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1
InChIInChI=1S/C29H36FN3.C27H30Cl2N6.C27H30F2N4O2.C27H34N4O.2C26H30F2N4.C24H30FN5O.C22H30N8/c1-2-33(19-17-23-8-3-4-9-23)22-25-12-5-13-26(20-25)28-16-18-31-29(32-28)15-7-11-24-10-6-14-27(30)21-24;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;28-22-14-19(15-23(29)16-22)3-2-6-26-31-10-9-25(32-26)21-5-1-4-20(13-21)18-33-12-11-30-17-24(33)7-8-27(34)35;1-3-31(24-13-15-28-19-24)20-22-9-4-10-23(17-22)26-14-16-29-27(30-26)12-6-8-21-7-5-11-25(18-21)32-2;1-18-16-29-11-12-32(18)17-21-6-4-7-24(19(21)2)25-9-10-30-26(31-25)8-3-5-20-13-22(27)15-23(28)14-20;1-18-6-7-21(17-32-11-10-29-16-19(32)2)14-24(18)25-8-9-30-26(31-25)5-3-4-20-12-22(27)15-23(28)13-20;1-2-30(14-4-12-26)17-19-5-3-6-20(15-19)23-28-16-22(25)24(29-23)27-13-11-18-7-9-21(31)10-8-18;1-2-30(19-9-12-23-13-10-19)16-17-5-3-6-18(15-17)20-11-14-24-21(25-20)7-4-8-22-26-28-29-27-22/h5-6,10,12-14,16,18,20-21,23H,2-4,7-9,11,15,17,19,22H2,1H3;3-5,7,9-12,14,17-18,32-33H,6,8,13,15-16H2,1-2H3,(H,30,31,34);1,4-5,9-10,13-16,24,30H,2-3,6-8,11-12,17-18H2,(H,34,35);4-5,7,9-11,14,16-18,24,28H,3,6,8,12-13,15,19-20H2,1-2H3;4,6-7,9-10,13-15,18,29H,3,5,8,11-12,16-17H2,1-2H3;6-9,12-15,19,29H,3-5,10-11,16-17H2,1-2H3;3,5-10,15-16,31H,2,4,11-14,17,26H2,1H3,(H,27,28,29);3,5-6,11,14-15,19,23H,2,4,7-10,12-13,16H2,1H3,(H,26,27,28,29)/t;17-,18-;;;18-;19-;;/m.0..00../s1
InChIKeyIWVWRSDSIKZTNI-UPMRNNOISA-N
XLogP36.99
TPSA491.43 Ų
H-Bond Donors13
H-Bond Acceptors39
Rotatable Bonds72
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003569.44
LogP ≤ 536.99
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1039

Analyze 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine?
The IUPAC name of 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine (CID 158829394) is 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine?
The canonical SMILES for 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine is CCN(CCC1CCCC1)Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1.CCN(CCCN)Cc1cccc(-c2ncc(F)c(NCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(OC)c3)n2)c1)C1CCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3nn[nH]n3)n2)c1)C1CCNCC1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(Cl)c5[nH]cc(Cl)c5c4)n3)c2)[C@@H](C)CN1.Cc1c(CN2CCNC[C@@H]2C)cccc1-c1ccnc(CCCc2cc(F)cc(F)c2)n1.Cc1ccc(CN2CCNC[C@@H]2C)cc1-c1ccnc(CCCc2cc(F)cc(F)c2)n1.O=C(O)CCC1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.
What is the InChIKey of 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine?
The InChIKey is IWVWRSDSIKZTNI-UPMRNNOISA-N. The full InChI is InChI=1S/C29H36FN3.C27H30Cl2N6.C27H30F2N4O2.C27H34N4O.2C26H30F2N4.C24H30FN5O.C22H30N8/c1-2-33(19-17-23-8-3-4-9-23)22-25-12-5-13-26(20-25)28-16-18-31-29(32-28)15-7-11-24-10-6-14-27(30)21-24;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;28-22-14-19(15-23(29)16-22)3-2-6-26-31-10-9-25(32-26)21-5-1-4-20(13-21)18-33-12-11-30-17-24(33)7-8-27(34)35;1-3-31(24-13-15-28-19-24)20-22-9-4-10-23(17-22)26-14-16-29-27(30-26)12-6-8-21-7-5-11-25(18-21)32-2;1-18-16-29-11-12-32(18)17-21-6-4-7-24(19(21)2)25-9-10-30-26(31-25)8-3-5-20-13-22(27)15-23(28)14-20;1-18-6-7-21(17-32-11-10-29-16-19(32)2)14-24(18)25-8-9-30-26(31-25)5-3-4-20-12-22(27)15-23(28)13-20;1-2-30(14-4-12-26)17-19-5-3-6-20(15-19)23-28-16-22(25)24(29-23)27-13-11-18-7-9-21(31)10-8-18;1-2-30(19-9-12-23-13-10-19)16-17-5-3-6-18(15-17)20-11-14-24-21(25-20)7-4-8-22-26-28-29-27-22/h5-6,10,12-14,16,18,20-21,23H,2-4,7-9,11,15,17,19,22H2,1H3;3-5,7,9-12,14,17-18,32-33H,6,8,13,15-16H2,1-2H3,(H,30,31,34);1,4-5,9-10,13-16,24,30H,2-3,6-8,11-12,17-18H2,(H,34,35);4-5,7,9-11,14,16-18,24,28H,3,6,8,12-13,15,19-20H2,1-2H3;4,6-7,9-10,13-15,18,29H,3,5,8,11-12,16-17H2,1-2H3;6-9,12-15,19,29H,3-5,10-11,16-17H2,1-2H3;3,5-10,15-16,31H,2,4,11-14,17,26H2,1H3,(H,27,28,29);3,5-6,11,14-15,19,23H,2,4,7-10,12-13,16H2,1H3,(H,26,27,28,29)/t;17-,18-;;;18-;19-;;/m.0..00../s1.
What are the key properties of 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine?
4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine has a molecular weight of 3569.44 g/mol, XLogP of 36.99, 72 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-yl]amino]ethyl]phenol;2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine;N-[2-(3,7-dichloro-1H-indol-5-yl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;3-[1-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;N-ethyl-N-[[3-[2-[3-(3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;N-ethyl-N-[[3-[2-[3-(2H-tetrazol-5-yl)propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 158829394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).