N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-amine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine

C114H131F6N39O5 — CID 159111667

About N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-amine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine

N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-amine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 159111667) has the molecular formula C114H131F6N39O5 and a molecular weight of 2241.56 g/mol. Its IUPAC name is N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-amine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-amine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
• PubChem CID: 159111667
• Molecular Formula: C114H131F6N39O5
• Molecular Weight: 2241.56 g/mol
• Exact Mass: 2240.11
• IUPAC Name: N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-amine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
• SMILES: CC(C)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CCCCO5)c4)n3)CC2)nc1.C[C@@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CCCCO5)c4)n3)CC2)nc1.C[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CCCCO5)c4)n3)CC2)nc1.FC(F)(F)CN1CCc2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cc2C1
• InChI: InChI=1S/C29H30F3N9.C29H35FN10O.2C28H33FN10O2/c30-29(31,32)19-39-9-8-23-6-7-25(15-24(23)18-39)37-26-35-20-36-28(38-26)41-12-10-40(11-13-41)27-33-16-22(17-34-27)14-21-4-2-1-3-5-21;1-29(2,21-6-8-23(30)9-7-21)22-15-31-27(32-16-22)38-10-12-39(13-11-38)28-34-20-33-26(37-28)36-24-17-35-40(18-24)19-25-5-3-4-14-41-25;2*1-28(40,20-5-7-22(29)8-6-20)21-14-30-26(31-15-21)37-9-11-38(12-10-37)27-33-19-32-25(36-27)35-23-16-34-39(17-23)18-24-4-2-3-13-41-24/h1-7,15-17,20H,8-14,18-19H2,(H,35,36,37,38);6-9,15-18,20,25H,3-5,10-14,19H2,1-2H3,(H,33,34,36,37);2*5-8,14-17,19,24,40H,2-4,9-13,18H2,1H3,(H,32,33,35,36)/t;25-;24-,28+;24-,28-/m.000/s1
• InChIKey: KEOQTKGIBLLNRI-OEWVHQJNSA-N
• XLogP: 13.99
• TPSA: 456.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 44
• Rotatable Bonds: 31
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2241.56
LogP ≤ 5	13.99
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-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-amine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?

The IUPAC name of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-amine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 159111667) is N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-amine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-amine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?

The canonical SMILES for N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-amine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is CC(C)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CCCCO5)c4)n3)CC2)nc1.C[C@@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CCCCO5)c4)n3)CC2)nc1.C[C@](O)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4cnn(C[C@@H]5CCCCO5)c4)n3)CC2)nc1.FC(F)(F)CN1CCc2ccc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)cc2C1.

What is the InChIKey of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-amine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?

The InChIKey is KEOQTKGIBLLNRI-OEWVHQJNSA-N. The full InChI is InChI=1S/C29H30F3N9.C29H35FN10O.2C28H33FN10O2/c30-29(31,32)19-39-9-8-23-6-7-25(15-24(23)18-39)37-26-35-20-36-28(38-26)41-12-10-40(11-13-41)27-33-16-22(17-34-27)14-21-4-2-1-3-5-21;1-29(2,21-6-8-23(30)9-7-21)22-15-31-27(32-16-22)38-10-12-39(13-11-38)28-34-20-33-26(37-28)36-24-17-35-40(18-24)19-25-5-3-4-14-41-25;2*1-28(40,20-5-7-22(29)8-6-20)21-14-30-26(31-15-21)37-9-11-38(12-10-37)27-33-19-32-25(36-27)35-23-16-34-39(17-23)18-24-4-2-3-13-41-24/h1-7,15-17,20H,8-14,18-19H2,(H,35,36,37,38);6-9,15-18,20,25H,3-5,10-14,19H2,1-2H3,(H,33,34,36,37);2*5-8,14-17,19,24,40H,2-4,9-13,18H2,1H3,(H,32,33,35,36)/t;25-;24-,28+;24-,28-/m.000/s1.

What are the key properties of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-amine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?

N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-amine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 2241.56 g/mol, XLogP of 13.99, 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-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-amine;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-(4-fluorophenyl)-1-[2-[4-[4-[[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;4-[4-[5-[2-(4-fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 159111667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).