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

C31H37N11O4 — CID 118022966

About tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate (PubChem CID 118022966) has the molecular formula C31H37N11O4 and a molecular weight of 627.71 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]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 118022966
• Molecular Formula: C31H37N11O4
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.30
• IUPAC Name: tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Nc3ncnc(N4CCN(c5ncc(C(=O)c6ccccc6)cn5)CC4)n3)cn2)C1
• InChI: InChI=1S/C31H37N11O4/c1-31(2,3)46-30(44)41-13-14-45-25(19-41)20-42-18-24(17-36-42)37-27-34-21-35-29(38-27)40-11-9-39(10-12-40)28-32-15-23(16-33-28)26(43)22-7-5-4-6-8-22/h4-8,15-18,21,25H,9-14,19-20H2,1-3H3,(H,34,35,37,38)/t25-/m0/s1
• InChIKey: VPIOCEXIIMNVTN-VWLOTQADSA-N
• XLogP: 2.80
• TPSA: 156.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate (CID 118022966) is tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate.

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]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(Nc3ncnc(N4CCN(c5ncc(C(=O)c6ccccc6)cn5)CC4)n3)cn2)C1.

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]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate?

The InChIKey is VPIOCEXIIMNVTN-VWLOTQADSA-N. The full InChI is InChI=1S/C31H37N11O4/c1-31(2,3)46-30(44)41-13-14-45-25(19-41)20-42-18-24(17-36-42)37-27-34-21-35-29(38-27)40-11-9-39(10-12-40)28-32-15-23(16-33-28)26(43)22-7-5-4-6-8-22/h4-8,15-18,21,25H,9-14,19-20H2,1-3H3,(H,34,35,37,38)/t25-/m0/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]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate?

tert-butyl (2S)-2-[[4-[[4-[4-(5-benzoylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate has a molecular weight of 627.71 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 14 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]amino]pyrazol-1-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 118022966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).