tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone

C65H78ClN19O8 — CID 158182396

About tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone

tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone (PubChem CID 158182396) has the molecular formula C65H78ClN19O8 and a molecular weight of 1288.92 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone
• PubChem CID: 158182396
• Molecular Formula: C65H78ClN19O8
• Molecular Weight: 1288.92 g/mol
• Exact Mass: 1287.60
• IUPAC Name: tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone
• SMILES: CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(Cl)n3)cn2)C1.CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(N4CCN(c5ncc(C(=O)c6ccccc6)cn5)CC4)n3)cn2)C1.O=C(c1ccccc1)c1cnc(N2CCCCC2)nc1
• InChI: InChI=1S/C32H38N10O4.C17H23ClN6O3.C16H17N3O/c1-32(2,3)46-31(44)41-13-14-45-26(20-41)21-42-19-23(16-37-42)15-27-35-22-36-30(38-27)40-11-9-39(10-12-40)29-33-17-25(18-34-29)28(43)24-7-5-4-6-8-24;1-17(2,3)27-16(25)23-4-5-26-13(9-23)10-24-8-12(7-21-24)6-14-19-11-20-15(18)22-14;20-15(13-7-3-1-4-8-13)14-11-17-16(18-12-14)19-9-5-2-6-10-19/h4-8,16-19,22,26H,9-15,20-21H2,1-3H3;7-8,11,13H,4-6,9-10H2,1-3H3;1,3-4,7-8,11-12H,2,5-6,9-10H2/t26-;13-;/m00./s1
• InChIKey: FYTGDKRHDTYSPU-BWMXCZIKSA-N
• XLogP: 7.29
• TPSA: 285.94 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.92
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone?

The IUPAC name of tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone (CID 158182396) is tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone?

The canonical SMILES for tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone is CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(Cl)n3)cn2)C1.CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(N4CCN(c5ncc(C(=O)c6ccccc6)cn5)CC4)n3)cn2)C1.O=C(c1ccccc1)c1cnc(N2CCCCC2)nc1.

What is the InChIKey of tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone?

The InChIKey is FYTGDKRHDTYSPU-BWMXCZIKSA-N. The full InChI is InChI=1S/C32H38N10O4.C17H23ClN6O3.C16H17N3O/c1-32(2,3)46-31(44)41-13-14-45-26(20-41)21-42-19-23(16-37-42)15-27-35-22-36-30(38-27)40-11-9-39(10-12-40)29-33-17-25(18-34-29)28(43)24-7-5-4-6-8-24;1-17(2,3)27-16(25)23-4-5-26-13(9-23)10-24-8-12(7-21-24)6-14-19-11-20-15(18)22-14;20-15(13-7-3-1-4-8-13)14-11-17-16(18-12-14)19-9-5-2-6-10-19/h4-8,16-19,22,26H,9-15,20-21H2,1-3H3;7-8,11,13H,4-6,9-10H2,1-3H3;1,3-4,7-8,11-12H,2,5-6,9-10H2/t26-;13-;/m00./s1.

What are the key properties of tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone?

tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone has a molecular weight of 1288.92 g/mol, XLogP of 7.29, 15 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;tert-butyl (2S)-2-[[4-[(4-chloro-1,3,5-triazin-2-yl)methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate;phenyl-(2-piperidin-1-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 158182396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).