2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol

C105H117F2N37O2S2 — CID 161446293

About 2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol

2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol (PubChem CID 161446293) has the molecular formula C105H117F2N37O2S2 and a molecular weight of 2031.48 g/mol. Its IUPAC name is 2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol
• PubChem CID: 161446293
• Molecular Formula: C105H117F2N37O2S2
• Molecular Weight: 2031.48 g/mol
• Exact Mass: 2029.96
• IUPAC Name: 2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol
• SMILES: CC1(C)CNCc2cc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)ccc21.C[C@H](O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cn1.C[C@H](O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cn1.c1ccc(Cc2cnc(N3CCN(c4ncnc(Cc5cccc(C6CCCNC6)c5)n4)CC3)nc2)cc1
• InChI: InChI=1S/C30H34N8.C29H33N9.2C23H25FN10OS/c1-2-6-23(7-3-1)16-25-19-32-29(33-20-25)37-12-14-38(15-13-37)30-35-22-34-28(36-30)18-24-8-4-9-26(17-24)27-10-5-11-31-21-27;1-29(2)19-30-18-23-15-24(8-9-25(23)29)35-26-33-20-34-28(36-26)38-12-10-37(11-13-38)27-31-16-22(17-32-27)14-21-6-4-3-5-7-21;1-16(35)13-34-14-18(10-29-34)30-21-27-15-28-23(31-21)33-8-6-32(7-9-33)22-25-11-20(12-26-22)36-19-4-2-17(24)3-5-19;1-16(35)13-34-14-17(10-29-34)30-21-27-15-28-23(31-21)33-8-6-32(7-9-33)22-25-11-18(12-26-22)36-20-5-3-2-4-19(20)24/h1-4,6-9,17,19-20,22,27,31H,5,10-16,18,21H2;3-9,15-17,20,30H,10-14,18-19H2,1-2H3,(H,33,34,35,36);2*2-5,10-12,14-16,35H,6-9,13H2,1H3,(H,27,28,30,31)/t;;2*16-/m..00/s1
• InChIKey: VZXXEMCSXBNPKW-PRZYIXIOSA-N
• XLogP: 12.54
• TPSA: 419.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 29
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2031.48
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol?

The IUPAC name of 2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol (CID 161446293) is 2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol.

What is the SMILES notation for 2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol?

The canonical SMILES for 2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol is CC1(C)CNCc2cc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)ccc21.C[C@H](O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cn1.C[C@H](O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cn1.c1ccc(Cc2cnc(N3CCN(c4ncnc(Cc5cccc(C6CCCNC6)c5)n4)CC3)nc2)cc1.

What is the InChIKey of 2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol?

The InChIKey is VZXXEMCSXBNPKW-PRZYIXIOSA-N. The full InChI is InChI=1S/C30H34N8.C29H33N9.2C23H25FN10OS/c1-2-6-23(7-3-1)16-25-19-32-29(33-20-25)37-12-14-38(15-13-37)30-35-22-34-28(36-30)18-24-8-4-9-26(17-24)27-10-5-11-31-21-27;1-29(2)19-30-18-23-15-24(8-9-25(23)29)35-26-33-20-34-28(36-26)38-12-10-37(11-13-38)27-31-16-22(17-32-27)14-21-6-4-3-5-7-21;1-16(35)13-34-14-18(10-29-34)30-21-27-15-28-23(31-21)33-8-6-32(7-9-33)22-25-11-20(12-26-22)36-19-4-2-17(24)3-5-19;1-16(35)13-34-14-17(10-29-34)30-21-27-15-28-23(31-21)33-8-6-32(7-9-33)22-25-11-18(12-26-22)36-20-5-3-2-4-19(20)24/h1-4,6-9,17,19-20,22,27,31H,5,10-16,18,21H2;3-9,15-17,20,30H,10-14,18-19H2,1-2H3,(H,33,34,35,36);2*2-5,10-12,14-16,35H,6-9,13H2,1H3,(H,27,28,30,31)/t;;2*16-/m..00/s1.

What are the key properties of 2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol?

2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol has a molecular weight of 2031.48 g/mol, XLogP of 12.54, 29 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-4-[(3-piperidin-3-ylphenyl)methyl]-1,3,5-triazine;N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine;(2S)-1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 161446293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).