tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C30H38N6O3 — CID 90007319

About tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 90007319) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 90007319
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc1C(CC(N)=O)Cc1ccccc1
• InChI: InChI=1S/C30H38N6O3/c1-21-20-32-28(34-27(21)23(19-26(31)37)18-22-8-6-5-7-9-22)33-24-10-12-25(13-11-24)35-14-16-36(17-15-35)29(38)39-30(2,3)4/h5-13,20,23H,14-19H2,1-4H3,(H2,31,37)(H,32,33,34)
• InChIKey: SDCMLGXDGPEAKD-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 113.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 90007319) is tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is Cc1cnc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)nc1C(CC(N)=O)Cc1ccccc1.

What is the InChIKey of tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is SDCMLGXDGPEAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-21-20-32-28(34-27(21)23(19-26(31)37)18-22-8-6-5-7-9-22)33-24-10-12-25(13-11-24)35-14-16-36(17-15-35)29(38)39-30(2,3)4/h5-13,20,23H,14-19H2,1-4H3,(H2,31,37)(H,32,33,34).

What are the key properties of tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 530.67 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 90007319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).