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-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidine;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C80H94Cl2F2N14O — CID 159401032

About 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-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidine;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]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-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidine;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 159401032) has the molecular formula C80H94Cl2F2N14O and a molecular weight of 1376.63 g/mol. Its IUPAC name is 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-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidine;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

• Compound Name: 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-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidine;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
• PubChem CID: 159401032
• Molecular Formula: C80H94Cl2F2N14O
• Molecular Weight: 1376.63 g/mol
• Exact Mass: 1374.71
• IUPAC Name: 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-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidine;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
• SMILES: CCC1CNCCN1Cc1ccc(C)c(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(Cl)c5[nH]cc(Cl)c5c4)n3)c2)[C@@H](C)CN1
• InChI: InChI=1S/C27H30Cl2N6.C27H32F2N4.C26H32N4O/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;1-3-24-17-30-11-12-33(24)18-21-8-7-19(2)25(15-21)26-9-10-31-27(32-26)6-4-5-20-13-22(28)16-23(29)14-20;1-19-17-30(20(2)16-28-19)18-22-6-3-7-23(15-22)25-13-14-27-26(29-25)8-4-5-21-9-11-24(31)12-10-21/h3-5,7,9-12,14,17-18,32-33H,6,8,13,15-16H2,1-2H3,(H,30,31,34);7-10,13-16,24,30H,3-6,11-12,17-18H2,1-2H3;3,6-7,9-15,19-20,28,31H,4-5,8,16-18H2,1-2H3/t17-,18-;;19-,20-/m0.0/s1
• InChIKey: LNINFUXEWFGTTJ-CEWDCFKGSA-N
• XLogP: 15.06
• TPSA: 171.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1376.63
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidine;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?

The IUPAC name of 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-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidine;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 159401032) is 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-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidine;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

What is the SMILES notation for 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-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidine;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?

The canonical SMILES for 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-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidine;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is CCC1CNCCN1Cc1ccc(C)c(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(NCCc4cc(Cl)c5[nH]cc(Cl)c5c4)n3)c2)[C@@H](C)CN1.

What is the InChIKey of 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-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidine;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?

The InChIKey is LNINFUXEWFGTTJ-CEWDCFKGSA-N. The full InChI is InChI=1S/C27H30Cl2N6.C27H32F2N4.C26H32N4O/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;1-3-24-17-30-11-12-33(24)18-21-8-7-19(2)25(15-21)26-9-10-31-27(32-26)6-4-5-20-13-22(28)16-23(29)14-20;1-19-17-30(20(2)16-28-19)18-22-6-3-7-23(15-22)25-13-14-27-26(29-25)8-4-5-21-9-11-24(31)12-10-21/h3-5,7,9-12,14,17-18,32-33H,6,8,13,15-16H2,1-2H3,(H,30,31,34);7-10,13-16,24,30H,3-6,11-12,17-18H2,1-2H3;3,6-7,9-15,19-20,28,31H,4-5,8,16-18H2,1-2H3/t17-,18-;;19-,20-/m0.0/s1.

What are the key properties of 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-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidine;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]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-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidine;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1376.63 g/mol, XLogP of 15.06, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[5-[(2-ethylpiperazin-1-yl)methyl]-2-methylphenyl]pyrimidine;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 159401032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).