tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C28H40N8O4 — CID 58014784

About tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 58014784) has the molecular formula C28H40N8O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 58014784
• Molecular Formula: C28H40N8O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.32
• IUPAC Name: tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCC4CCN(C(=O)OC(C)(C)C)CC4)n3)cc2)CC1
• InChI: InChI=1S/C28H40N8O4/c1-19(37)34-13-15-35(16-14-34)22-7-5-21(6-8-22)32-26-31-18-23(24(29)38)25(33-26)30-17-20-9-11-36(12-10-20)27(39)40-28(2,3)4/h5-8,18,20H,9-17H2,1-4H3,(H2,29,38)(H2,30,31,32,33)
• InChIKey: CJQGELDTIZDJNE-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 146.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 58014784) is tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCC4CCN(C(=O)OC(C)(C)C)CC4)n3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is CJQGELDTIZDJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O4/c1-19(37)34-13-15-35(16-14-34)22-7-5-21(6-8-22)32-26-31-18-23(24(29)38)25(33-26)30-17-20-9-11-36(12-10-20)27(39)40-28(2,3)4/h5-8,18,20H,9-17H2,1-4H3,(H2,29,38)(H2,30,31,32,33).

What are the key properties of tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 552.68 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58014784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).