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

C103H117F3N38O3S3 — CID 159172289

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

N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine;1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-5-methylpyrazol-1-yl]propan-2-ol (PubChem CID 159172289) has the molecular formula C103H117F3N38O3S3 and a molecular weight of 2088.53 g/mol. Its IUPAC name is N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine;1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-5-methylpyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine;1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-5-methylpyrazol-1-yl]propan-2-ol
• PubChem CID: 159172289
• Molecular Formula: C103H117F3N38O3S3
• Molecular Weight: 2088.53 g/mol
• Exact Mass: 2086.93
• IUPAC Name: N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine;1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-5-methylpyrazol-1-yl]propan-2-ol
• SMILES: CC(C)(O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cn1.CC(C)(O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cn1.CC(C)N1CCc2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cc2C1.Cc1c(Cc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cnn1C[C@H](C)O
• InChI: InChI=1S/C30H35N9.C25H28FN9OS.2C24H27FN10OS/c1-22(2)39-11-10-25-8-9-27(17-26(25)20-39)35-28-33-21-34-30(36-28)38-14-12-37(13-15-38)29-31-18-24(19-32-29)16-23-6-4-3-5-7-23;1-17(36)15-35-18(2)19(12-31-35)11-23-29-16-30-25(32-23)34-9-7-33(8-10-34)24-27-13-22(14-28-24)37-21-5-3-20(26)4-6-21;1-24(2,36)15-35-14-18(11-30-35)31-21-28-16-29-23(32-21)34-9-7-33(8-10-34)22-26-12-20(13-27-22)37-19-5-3-17(25)4-6-19;1-24(2,36)15-35-14-17(11-30-35)31-21-28-16-29-23(32-21)34-9-7-33(8-10-34)22-26-12-18(13-27-22)37-20-6-4-3-5-19(20)25/h3-9,17-19,21-22H,10-16,20H2,1-2H3,(H,33,34,35,36);3-6,12-14,16-17,36H,7-11,15H2,1-2H3;2*3-6,11-14,16,36H,7-10,15H2,1-2H3,(H,28,29,31,32)/t;17-;;/m.0../s1
• InChIKey: KLVNWZTWMNNFIX-QZYXJWBZSA-N
• XLogP: 12.82
• TPSA: 437.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 44
• Rotatable Bonds: 31
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2088.53
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine;1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-5-methylpyrazol-1-yl]propan-2-ol (CID 159172289) is N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine;1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-5-methylpyrazol-1-yl]propan-2-ol.

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

The canonical SMILES for N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine;1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-5-methylpyrazol-1-yl]propan-2-ol is CC(C)(O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cn1.CC(C)(O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Sc5ccccc5F)cn4)CC3)n2)cn1.CC(C)N1CCc2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cc2C1.Cc1c(Cc2ncnc(N3CCN(c4ncc(Sc5ccc(F)cc5)cn4)CC3)n2)cnn1C[C@H](C)O.

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

The InChIKey is KLVNWZTWMNNFIX-QZYXJWBZSA-N. The full InChI is InChI=1S/C30H35N9.C25H28FN9OS.2C24H27FN10OS/c1-22(2)39-11-10-25-8-9-27(17-26(25)20-39)35-28-33-21-34-30(36-28)38-14-12-37(13-15-38)29-31-18-24(19-32-29)16-23-6-4-3-5-7-23;1-17(36)15-35-18(2)19(12-31-35)11-23-29-16-30-25(32-23)34-9-7-33(8-10-34)24-27-13-22(14-28-24)37-21-5-3-20(26)4-6-21;1-24(2,36)15-35-14-18(11-30-35)31-21-28-16-29-23(32-21)34-9-7-33(8-10-34)22-26-12-20(13-27-22)37-19-5-3-17(25)4-6-19;1-24(2,36)15-35-14-17(11-30-35)31-21-28-16-29-23(32-21)34-9-7-33(8-10-34)22-26-12-18(13-27-22)37-20-6-4-3-5-19(20)25/h3-9,17-19,21-22H,10-16,20H2,1-2H3,(H,33,34,35,36);3-6,12-14,16-17,36H,7-11,15H2,1-2H3;2*3-6,11-14,16,36H,7-10,15H2,1-2H3,(H,28,29,31,32)/t;17-;;/m.0../s1.

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

N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine;1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-5-methylpyrazol-1-yl]propan-2-ol has a molecular weight of 2088.53 g/mol, XLogP of 12.82, 31 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-amine;1-[4-[[4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;(2S)-1-[4-[[4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-5-methylpyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 159172289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).