4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-N-phenyl-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol

C97H111FN40O2 — CID 161449179

About 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-N-phenyl-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol

4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-N-phenyl-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol (PubChem CID 161449179) has the molecular formula C97H111FN40O2 and a molecular weight of 1888.23 g/mol. Its IUPAC name is 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-N-phenyl-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-N-phenyl-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol
• PubChem CID: 161449179
• Molecular Formula: C97H111FN40O2
• Molecular Weight: 1888.23 g/mol
• Exact Mass: 1886.98
• IUPAC Name: 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-N-phenyl-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol
• SMILES: CNCCn1cc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cn1.COCCn1cc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cn1.C[C@@H](O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cn1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4ccccc4)n3)CC2)nc1
• InChI: InChI=1S/C25H26FN9.C24H29N11.2C24H28N10O/c1-25(27,18-7-9-20(26)10-8-18)19-15-28-23(29-16-19)34-11-13-35(14-12-34)24-31-17-30-22(33-24)32-21-5-3-2-4-6-21;1-25-7-8-35-17-21(16-30-35)31-22-28-18-29-24(32-22)34-11-9-33(10-12-34)23-26-14-20(15-27-23)13-19-5-3-2-4-6-19;1-18(35)15-34-16-21(14-29-34)30-22-27-17-28-24(31-22)33-9-7-32(8-10-33)23-25-12-20(13-26-23)11-19-5-3-2-4-6-19;1-35-12-11-34-17-21(16-29-34)30-22-27-18-28-24(31-22)33-9-7-32(8-10-33)23-25-14-20(15-26-23)13-19-5-3-2-4-6-19/h2-10,15-17H,11-14,27H2,1H3,(H,30,31,32,33);2-6,14-18,25H,7-13H2,1H3,(H,28,29,31,32);2-6,12-14,16-18,35H,7-11,15H2,1H3,(H,27,28,30,31);2-6,14-18H,7-13H2,1H3,(H,27,28,30,31)/t25-;;18-;/m0.1./s1
• InChIKey: WAHKBCHCSMYUCU-WCQAPMJISA-N
• XLogP: 8.90
• TPSA: 452.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 32
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1888.23
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-N-phenyl-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol?

The IUPAC name of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-N-phenyl-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol (CID 161449179) is 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-N-phenyl-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol.

What is the SMILES notation for 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-N-phenyl-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol?

The canonical SMILES for 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-N-phenyl-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol is CNCCn1cc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cn1.COCCn1cc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cn1.C[C@@H](O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cn1.C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4ccccc4)n3)CC2)nc1.

What is the InChIKey of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-N-phenyl-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol?

The InChIKey is WAHKBCHCSMYUCU-WCQAPMJISA-N. The full InChI is InChI=1S/C25H26FN9.C24H29N11.2C24H28N10O/c1-25(27,18-7-9-20(26)10-8-18)19-15-28-23(29-16-19)34-11-13-35(14-12-34)24-31-17-30-22(33-24)32-21-5-3-2-4-6-21;1-25-7-8-35-17-21(16-30-35)31-22-28-18-29-24(32-22)34-11-9-33(10-12-34)23-26-14-20(15-27-23)13-19-5-3-2-4-6-19;1-18(35)15-34-16-21(14-29-34)30-22-27-17-28-24(31-22)33-9-7-32(8-10-33)23-25-12-20(13-26-23)11-19-5-3-2-4-6-19;1-35-12-11-34-17-21(16-29-34)30-22-27-18-28-24(31-22)33-9-7-32(8-10-33)23-25-14-20(15-26-23)13-19-5-3-2-4-6-19/h2-10,15-17H,11-14,27H2,1H3,(H,30,31,32,33);2-6,14-18,25H,7-13H2,1H3,(H,28,29,31,32);2-6,12-14,16-18,35H,7-11,15H2,1H3,(H,27,28,30,31);2-6,14-18H,7-13H2,1H3,(H,27,28,30,31)/t25-;;18-;/m0.1./s1.

What are the key properties of 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-N-phenyl-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol?

4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-N-phenyl-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol has a molecular weight of 1888.23 g/mol, XLogP of 8.90, 32 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-N-phenyl-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(2-methoxyethyl)pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;(2R)-1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 161449179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).