4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-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;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

C131H154Cl2F5N23O4 — CID 161335334

About 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-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;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

4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-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;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 (PubChem CID 161335334) has the molecular formula C131H154Cl2F5N23O4 and a molecular weight of 2280.73 g/mol. Its IUPAC name is 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-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;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.

Molecular Properties

• Compound Name: 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-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;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
• PubChem CID: 161335334
• Molecular Formula: C131H154Cl2F5N23O4
• Molecular Weight: 2280.73 g/mol
• Exact Mass: 2278.19
• IUPAC Name: 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-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;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
• SMILES: CCN(CCCN)Cc1cccc(-c2ncc(F)c(NCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(OC)c3)n2)c1)C1CCNC1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(Cl)c5[nH]cc(Cl)c5c4)n3)c2)[C@@H](C)CN1.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
• InChI: InChI=1S/C27H30Cl2N6.C27H30F2N4O2.C27H34N4O.C26H30F2N4.C24H30FN5O/c1-17-15-35(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;1-18-6-7-21(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/h3-5,7,9-12,14,17-18,32-33H,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;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)/t17-,18-;;;19-;/m0..0./s1
• InChIKey: VLYOJHKRDFBLSL-BMUJFZJDSA-N
• XLogP: 23.03
• TPSA: 325.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 45
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2280.73
LogP ≤ 5	23.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

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;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-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?

The IUPAC name of 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-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;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 (CID 161335334) is 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-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;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.

What is the SMILES notation for 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-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;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?

The canonical SMILES for 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-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;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 is CCN(CCCN)Cc1cccc(-c2ncc(F)c(NCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(OC)c3)n2)c1)C1CCNC1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(Cl)c5[nH]cc(Cl)c5c4)n3)c2)[C@@H](C)CN1.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;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-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?

The InChIKey is VLYOJHKRDFBLSL-BMUJFZJDSA-N. The full InChI is InChI=1S/C27H30Cl2N6.C27H30F2N4O2.C27H34N4O.C26H30F2N4.C24H30FN5O/c1-17-15-35(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;1-18-6-7-21(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/h3-5,7,9-12,14,17-18,32-33H,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;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)/t17-,18-;;;19-;/m0..0./s1.

What are the key properties of 4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-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;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?

4-[2-[[2-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-4-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;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 has a molecular weight of 2280.73 g/mol, XLogP of 23.03, 45 rotatable bonds, 10 hydrogen bond donors, and 25 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;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-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 is sourced from PubChem (CID 161335334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).