(3S)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol;7-[[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-methylphenyl)ethanol

C122H142F2N40O5 — CID 158368475

About (3S)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol;7-[[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-methylphenyl)ethanol

(3S)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol;7-[[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-methylphenyl)ethanol (PubChem CID 158368475) has the molecular formula C122H142F2N40O5 and a molecular weight of 2286.75 g/mol. Its IUPAC name is (3S)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol;7-[[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-methylphenyl)ethanol.

Molecular Properties

• Compound Name: (3S)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol;7-[[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-methylphenyl)ethanol
• PubChem CID: 158368475
• Molecular Formula: C122H142F2N40O5
• Molecular Weight: 2286.75 g/mol
• Exact Mass: 2285.21
• IUPAC Name: (3S)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol;7-[[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-methylphenyl)ethanol
• SMILES: C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4ccc(N5CCC[C@H](O)C5)cc4)n3)CC2)nc1.Cc1c(Nc2ncnc(N3CCN(c4ncc([C@@](C)(O)c5ccc(F)cc5)cn4)CC3)n2)cnn1C[C@@H]1CNCCO1.Cc1ccc([C@@](C)(O)c2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@@H]6CNCCO6)c5C)n4)CC3)nc2)cc1.c1ccc(Cc2cnc(N3CCN(c4ncnc(Cc5ccc6c(c5)CNCC6)n4)C(Cc4ccccc4)C3)nc2)cc1
• InChI: InChI=1S/C35H36N8.C30H35FN10O.C29H37N11O2.C28H34FN11O2/c1-3-7-26(8-4-1)17-29-21-37-34(38-22-29)42-15-16-43(32(24-42)19-27-9-5-2-6-10-27)35-40-25-39-33(41-35)20-28-11-12-30-13-14-36-23-31(30)18-28;1-30(32,21-4-6-23(31)7-5-21)22-17-33-28(34-18-22)39-13-15-40(16-14-39)29-36-20-35-27(38-29)37-24-8-10-25(11-9-24)41-12-2-3-26(42)19-41;1-20-4-6-22(7-5-20)29(3,41)23-14-31-27(32-15-23)38-9-11-39(12-10-38)28-34-19-33-26(37-28)36-25-17-35-40(21(25)2)18-24-16-30-8-13-42-24;1-19-24(16-35-40(19)17-23-15-30-7-12-42-23)36-25-33-18-34-27(37-25)39-10-8-38(9-11-39)26-31-13-21(14-32-26)28(2,41)20-3-5-22(29)6-4-20/h1-12,18,21-22,25,32,36H,13-17,19-20,23-24H2;4-11,17-18,20,26,42H,2-3,12-16,19,32H2,1H3,(H,35,36,37,38);4-7,14-15,17,19,24,30,41H,8-13,16,18H2,1-3H3,(H,33,34,36,37);3-6,13-14,16,18,23,30,41H,7-12,15,17H2,1-2H3,(H,33,34,36,37)/t;26-,30-;24-,29+;23-,28-/m.000/s1
• InChIKey: GUHXGFNIVXRXRL-AJSTTZBPSA-N
• XLogP: 10.89
• TPSA: 499.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 45
• Rotatable Bonds: 31
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2286.75
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol;7-[[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-methylphenyl)ethanol?

The IUPAC name of (3S)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol;7-[[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-methylphenyl)ethanol (CID 158368475) is (3S)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol;7-[[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-methylphenyl)ethanol.

What is the SMILES notation for (3S)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol;7-[[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-methylphenyl)ethanol?

The canonical SMILES for (3S)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol;7-[[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-methylphenyl)ethanol is C[C@](N)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnc(Nc4ccc(N5CCC[C@H](O)C5)cc4)n3)CC2)nc1.Cc1c(Nc2ncnc(N3CCN(c4ncc([C@@](C)(O)c5ccc(F)cc5)cn4)CC3)n2)cnn1C[C@@H]1CNCCO1.Cc1ccc([C@@](C)(O)c2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@@H]6CNCCO6)c5C)n4)CC3)nc2)cc1.c1ccc(Cc2cnc(N3CCN(c4ncnc(Cc5ccc6c(c5)CNCC6)n4)C(Cc4ccccc4)C3)nc2)cc1.

What is the InChIKey of (3S)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol;7-[[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-methylphenyl)ethanol?

The InChIKey is GUHXGFNIVXRXRL-AJSTTZBPSA-N. The full InChI is InChI=1S/C35H36N8.C30H35FN10O.C29H37N11O2.C28H34FN11O2/c1-3-7-26(8-4-1)17-29-21-37-34(38-22-29)42-15-16-43(32(24-42)19-27-9-5-2-6-10-27)35-40-25-39-33(41-35)20-28-11-12-30-13-14-36-23-31(30)18-28;1-30(32,21-4-6-23(31)7-5-21)22-17-33-28(34-18-22)39-13-15-40(16-14-39)29-36-20-35-27(38-29)37-24-8-10-25(11-9-24)41-12-2-3-26(42)19-41;1-20-4-6-22(7-5-20)29(3,41)23-14-31-27(32-15-23)38-9-11-39(12-10-38)28-34-19-33-26(37-28)36-25-17-35-40(21(25)2)18-24-16-30-8-13-42-24;1-19-24(16-35-40(19)17-23-15-30-7-12-42-23)36-25-33-18-34-27(37-25)39-10-8-38(9-11-39)26-31-13-21(14-32-26)28(2,41)20-3-5-22(29)6-4-20/h1-12,18,21-22,25,32,36H,13-17,19-20,23-24H2;4-11,17-18,20,26,42H,2-3,12-16,19,32H2,1H3,(H,35,36,37,38);4-7,14-15,17,19,24,30,41H,8-13,16,18H2,1-3H3,(H,33,34,36,37);3-6,13-14,16,18,23,30,41H,7-12,15,17H2,1-2H3,(H,33,34,36,37)/t;26-,30-;24-,29+;23-,28-/m.000/s1.

What are the key properties of (3S)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol;7-[[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-methylphenyl)ethanol?

(3S)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol;7-[[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-methylphenyl)ethanol has a molecular weight of 2286.75 g/mol, XLogP of 10.89, 31 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[4-[[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]piperidin-3-ol;7-[[4-[2-benzyl-4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;(1S)-1-(4-fluorophenyl)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol;(1R)-1-[2-[4-[4-[[5-methyl-1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-methylphenyl)ethanol is sourced from PubChem (CID 158368475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).