2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidine;2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane

C101H112ClF3N16O2 — CID 159567903

About 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidine;2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane

2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidine;2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 159567903) has the molecular formula C101H112ClF3N16O2 and a molecular weight of 1674.56 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidine;2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidine;2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
• PubChem CID: 159567903
• Molecular Formula: C101H112ClF3N16O2
• Molecular Weight: 1674.56 g/mol
• Exact Mass: 1672.88
• IUPAC Name: 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidine;2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
• SMILES: CC1CN(Cc2cccc(-c3ccnc(CCCc4cc(F)cc(F)c4)n3)c2)CC(C)N1.Fc1cccc(CCCc2nccc(-c3cccc(CN4CC5CC4CN5)c3)n2)c1.Oc1ccc(CCCc2nccc(-c3cccc(CN4CC5CC4CN5)c3)n2)cc1.Oc1ccc(CCCc2nccc(-c3cccc(CN4CC5CC4CN5)c3)n2)cc1Cl
• InChI: InChI=1S/C26H30F2N4.C25H27ClN4O.C25H27FN4.C25H28N4O/c1-18-15-32(16-19(2)30-18)17-21-6-3-7-22(11-21)25-9-10-29-26(31-25)8-4-5-20-12-23(27)14-24(28)13-20;26-22-12-17(7-8-24(22)31)3-2-6-25-27-10-9-23(29-25)19-5-1-4-18(11-19)15-30-16-20-13-21(30)14-28-20;26-21-8-2-4-18(13-21)5-3-9-25-27-11-10-24(29-25)20-7-1-6-19(12-20)16-30-17-22-14-23(30)15-28-22;30-23-9-7-18(8-10-23)3-2-6-25-26-12-11-24(28-25)20-5-1-4-19(13-20)16-29-17-21-14-22(29)15-27-21/h3,6-7,9-14,18-19,30H,4-5,8,15-17H2,1-2H3;1,4-5,7-12,20-21,28,31H,2-3,6,13-16H2;1-2,4,6-8,10-13,22-23,28H,3,5,9,14-17H2;1,4-5,7-13,21-22,27,30H,2-3,6,14-17H2
• InChIKey: MHKYVHNENPMZRT-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 204.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1674.56
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidine;2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?

The IUPAC name of 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidine;2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 159567903) is 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidine;2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane.

What is the SMILES notation for 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidine;2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?

The canonical SMILES for 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidine;2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane is CC1CN(Cc2cccc(-c3ccnc(CCCc4cc(F)cc(F)c4)n3)c2)CC(C)N1.Fc1cccc(CCCc2nccc(-c3cccc(CN4CC5CC4CN5)c3)n2)c1.Oc1ccc(CCCc2nccc(-c3cccc(CN4CC5CC4CN5)c3)n2)cc1.Oc1ccc(CCCc2nccc(-c3cccc(CN4CC5CC4CN5)c3)n2)cc1Cl.

What is the InChIKey of 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidine;2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?

The InChIKey is MHKYVHNENPMZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4.C25H27ClN4O.C25H27FN4.C25H28N4O/c1-18-15-32(16-19(2)30-18)17-21-6-3-7-22(11-21)25-9-10-29-26(31-25)8-4-5-20-12-23(27)14-24(28)13-20;26-22-12-17(7-8-24(22)31)3-2-6-25-27-10-9-23(29-25)19-5-1-4-18(11-19)15-30-16-20-13-21(30)14-28-20;26-21-8-2-4-18(13-21)5-3-9-25-27-11-10-24(29-25)20-7-1-6-19(12-20)16-30-17-22-14-23(30)15-28-22;30-23-9-7-18(8-10-23)3-2-6-25-26-12-11-24(28-25)20-5-1-4-19(13-20)16-29-17-21-14-22(29)15-27-21/h3,6-7,9-14,18-19,30H,4-5,8,15-17H2,1-2H3;1,4-5,7-12,20-21,28,31H,2-3,6,13-16H2;1-2,4,6-8,10-13,22-23,28H,3,5,9,14-17H2;1,4-5,7-13,21-22,27,30H,2-3,6,14-17H2.

What are the key properties of 2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidine;2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?

2-chloro-4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidine;2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 1674.56 g/mol, XLogP of 16.58, 28 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-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)phenyl]pyrimidin-2-yl]propyl]phenol;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]pyrimidine;2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 159567903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).