N-[amino-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[[[2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetyl]-methylamino]methyl]oxolan-3-yl]cyclobutyl]methylidene]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide

C55H63N17O5 — CID 123491716

About N-[amino-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[[[2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetyl]-methylamino]methyl]oxolan-3-yl]cyclobutyl]methylidene]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide

N-[amino-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[[[2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetyl]-methylamino]methyl]oxolan-3-yl]cyclobutyl]methylidene]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 123491716) has the molecular formula C55H63N17O5 and a molecular weight of 1042.22 g/mol. Its IUPAC name is N-[amino-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[[[2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetyl]-methylamino]methyl]oxolan-3-yl]cyclobutyl]methylidene]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[amino-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[[[2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetyl]-methylamino]methyl]oxolan-3-yl]cyclobutyl]methylidene]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
• PubChem CID: 123491716
• Molecular Formula: C55H63N17O5
• Molecular Weight: 1042.22 g/mol
• Exact Mass: 1041.52
• IUPAC Name: N-[amino-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[[[2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetyl]-methylamino]methyl]oxolan-3-yl]cyclobutyl]methylidene]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
• SMILES: CC(C)N1CCN(C(=O)Cn2cc(C(=O)/N=C(\N)C3(c4ccc(-c5cnc(N)nc5)cc4)CC(C4COC(CN(C)C(=O)Cn5cc(-c6nc(C7(c8ccc(-c9cnc(N)nc9)cc8)CCC7)no6)cn5)C4)C3)cn2)CC1
• InChI: InChI=1S/C55H63N17O5/c1-34(2)69-15-17-70(18-16-69)47(74)32-71-28-41(26-63-71)48(75)65-50(56)55(44-11-7-36(8-12-44)40-24-61-53(58)62-25-40)20-38(21-55)37-19-45(76-33-37)30-68(3)46(73)31-72-29-42(27-64-72)49-66-51(67-77-49)54(13-4-14-54)43-9-5-35(6-10-43)39-22-59-52(57)60-23-39/h5-12,22-29,34,37-38,45H,4,13-21,30-33H2,1-3H3,(H2,56,65,75)(H2,57,59,60)(H2,58,61,62)
• InChIKey: GYLHGVLQYDBLFL-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 286.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.22
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[amino-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[[[2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetyl]-methylamino]methyl]oxolan-3-yl]cyclobutyl]methylidene]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide?

The IUPAC name of N-[amino-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[[[2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetyl]-methylamino]methyl]oxolan-3-yl]cyclobutyl]methylidene]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide (CID 123491716) is N-[amino-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[[[2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetyl]-methylamino]methyl]oxolan-3-yl]cyclobutyl]methylidene]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[amino-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[[[2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetyl]-methylamino]methyl]oxolan-3-yl]cyclobutyl]methylidene]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[amino-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[[[2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetyl]-methylamino]methyl]oxolan-3-yl]cyclobutyl]methylidene]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide is CC(C)N1CCN(C(=O)Cn2cc(C(=O)/N=C(\N)C3(c4ccc(-c5cnc(N)nc5)cc4)CC(C4COC(CN(C)C(=O)Cn5cc(-c6nc(C7(c8ccc(-c9cnc(N)nc9)cc8)CCC7)no6)cn5)C4)C3)cn2)CC1.

What is the InChIKey of N-[amino-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[[[2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetyl]-methylamino]methyl]oxolan-3-yl]cyclobutyl]methylidene]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide?

The InChIKey is GYLHGVLQYDBLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63N17O5/c1-34(2)69-15-17-70(18-16-69)47(74)32-71-28-41(26-63-71)48(75)65-50(56)55(44-11-7-36(8-12-44)40-24-61-53(58)62-25-40)20-38(21-55)37-19-45(76-33-37)30-68(3)46(73)31-72-29-42(27-64-72)49-66-51(67-77-49)54(13-4-14-54)43-9-5-35(6-10-43)39-22-59-52(57)60-23-39/h5-12,22-29,34,37-38,45H,4,13-21,30-33H2,1-3H3,(H2,56,65,75)(H2,57,59,60)(H2,58,61,62).

What are the key properties of N-[amino-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[[[2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetyl]-methylamino]methyl]oxolan-3-yl]cyclobutyl]methylidene]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide?

N-[amino-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[[[2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetyl]-methylamino]methyl]oxolan-3-yl]cyclobutyl]methylidene]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 1042.22 g/mol, XLogP of 4.64, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[5-[[[2-[4-[3-[1-[4-(2-aminopyrimidin-5-yl)phenyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetyl]-methylamino]methyl]oxolan-3-yl]cyclobutyl]methylidene]-1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 123491716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).