2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol

C108H117Cl4FN14O4 — CID 159303527

About 2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol

2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 159303527) has the molecular formula C108H117Cl4FN14O4 and a molecular weight of 1836.03 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol
• PubChem CID: 159303527
• Molecular Formula: C108H117Cl4FN14O4
• Molecular Weight: 1836.03 g/mol
• Exact Mass: 1832.81
• IUPAC Name: 2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol
• SMILES: CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNC1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)[C@@H](C)CN1.Oc1ccc(CCCc2nccc(-c3cccc(CCCCc4cccnc4)c3)n2)cc1Cl.Oc1ccc(CCCc2nccc(-c3cccc(CCCCc4ccncc4)c3)n2)cc1Cl
• InChI: InChI=1S/2C28H28ClN3O.C26H30ClFN4O.C26H31ClN4O/c29-25-19-22(13-14-27(25)33)9-4-12-28-31-17-15-26(32-28)24-11-3-8-21(18-24)6-1-2-7-23-10-5-16-30-20-23;29-25-20-23(11-12-27(25)33)8-4-10-28-31-18-15-26(32-28)24-9-3-7-22(19-24)6-2-1-5-21-13-16-30-17-14-21;1-17-15-32(18(2)14-30-17)16-20-6-8-23(28)21(12-20)24-10-11-29-26(31-24)5-3-4-19-7-9-25(33)22(27)13-19;1-2-31(22-11-13-28-17-22)18-20-6-3-7-21(15-20)24-12-14-29-26(30-24)8-4-5-19-9-10-25(32)23(27)16-19/h3,5,8,10-11,13-20,33H,1-2,4,6-7,9,12H2;3,7,9,11-20,33H,1-2,4-6,8,10H2;6-13,17-18,30,33H,3-5,14-16H2,1-2H3;3,6-7,9-10,12,14-16,22,28,32H,2,4-5,8,11,13,17-18H2,1H3/t;;17-,18-;/m..0./s1
• InChIKey: LBPWLGIAEXNGDZ-CPAIJDQQSA-N
• XLogP: 23.14
• TPSA: 240.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1836.03
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol?

The IUPAC name of 2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol (CID 159303527) is 2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol.

What is the SMILES notation for 2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol?

The canonical SMILES for 2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol is CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNC1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)[C@@H](C)CN1.Oc1ccc(CCCc2nccc(-c3cccc(CCCCc4cccnc4)c3)n2)cc1Cl.Oc1ccc(CCCc2nccc(-c3cccc(CCCCc4ccncc4)c3)n2)cc1Cl.

What is the InChIKey of 2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol?

The InChIKey is LBPWLGIAEXNGDZ-CPAIJDQQSA-N. The full InChI is InChI=1S/2C28H28ClN3O.C26H30ClFN4O.C26H31ClN4O/c29-25-19-22(13-14-27(25)33)9-4-12-28-31-17-15-26(32-28)24-11-3-8-21(18-24)6-1-2-7-23-10-5-16-30-20-23;29-25-20-23(11-12-27(25)33)8-4-10-28-31-18-15-26(32-28)24-9-3-7-22(19-24)6-2-1-5-21-13-16-30-17-14-21;1-17-15-32(18(2)14-30-17)16-20-6-8-23(28)21(12-20)24-10-11-29-26(31-24)5-3-4-19-7-9-25(33)22(27)13-19;1-2-31(22-11-13-28-17-22)18-20-6-3-7-21(15-20)24-12-14-29-26(30-24)8-4-5-19-9-10-25(32)23(27)16-19/h3,5,8,10-11,13-20,33H,1-2,4,6-7,9,12H2;3,7,9,11-20,33H,1-2,4-6,8,10H2;6-13,17-18,30,33H,3-5,14-16H2,1-2H3;3,6-7,9-10,12,14-16,22,28,32H,2,4-5,8,11,13,17-18H2,1H3/t;;17-,18-;/m..0./s1.

What are the key properties of 2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol?

2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1836.03 g/mol, XLogP of 23.14, 36 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-3-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-(4-pyridin-4-ylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 159303527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).