tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate

C32H40N10O4 — CID 159149930

About tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-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-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate (PubChem CID 159149930) has the molecular formula C32H40N10O4 and a molecular weight of 628.74 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 159149930
• Molecular Formula: C32H40N10O4
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.32
• IUPAC Name: tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(N4CCN(c5ncc(C(O)c6ccccc6)cn5)CC4)n3)cn2)C1
• InChI: InChI=1S/C32H40N10O4/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/h4-8,16-19,22,26,28,43H,9-15,20-21H2,1-3H3/t26-,28?/m0/s1
• InChIKey: UABPJIMOGXBTIG-QODXOHEASA-N
• XLogP: 2.49
• TPSA: 147.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate (CID 159149930) is tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Cc3ncnc(N4CCN(c5ncc(C(O)c6ccccc6)cn5)CC4)n3)cn2)C1.

What is the InChIKey of tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate?

The InChIKey is UABPJIMOGXBTIG-QODXOHEASA-N. The full InChI is InChI=1S/C32H40N10O4/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/h4-8,16-19,22,26,28,43H,9-15,20-21H2,1-3H3/t26-,28?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-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-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate has a molecular weight of 628.74 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[[4-[4-[5-[hydroxy(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 159149930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).