tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate

C27H36N6O4 — CID 59128430

About tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate

tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate (PubChem CID 59128430) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 59128430
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COC3CCN(C(=O)OC(C)(C)C)CC3)cc12
• InChI: InChI=1S/C27H36N6O4/c1-18(34)28-12-13-29-24-22-16-20(30-25(22)32-23(31-24)19-8-6-5-7-9-19)17-36-21-10-14-33(15-11-21)26(35)37-27(2,3)4/h5-9,16,21H,10-15,17H2,1-4H3,(H,28,34)(H2,29,30,31,32)
• InChIKey: ATTDKIMKSWNMRG-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate (CID 59128430) is tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COC3CCN(C(=O)OC(C)(C)C)CC3)cc12.

What is the InChIKey of tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is ATTDKIMKSWNMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-18(34)28-12-13-29-24-22-16-20(30-25(22)32-23(31-24)19-8-6-5-7-9-19)17-36-21-10-14-33(15-11-21)26(35)37-27(2,3)4/h5-9,16,21H,10-15,17H2,1-4H3,(H,28,34)(H2,29,30,31,32).

What are the key properties of tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate?

tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 59128430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).