tert-butyl 4-[4-[[6-(methoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C28H40N6O3 — CID 58015939

About tert-butyl 4-[4-[[6-(methoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[6-(methoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 58015939) has the molecular formula C28H40N6O3 and a molecular weight of 508.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-(methoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[6-(methoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 58015939
• Molecular Formula: C28H40N6O3
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.32
• IUPAC Name: tert-butyl 4-[4-[[6-(methoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CCC(CC)n1c(COC)cc2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc21
• InChI: InChI=1S/C28H40N6O3/c1-7-22(8-2)34-24(19-36-6)17-20-18-29-26(31-25(20)34)30-21-9-11-23(12-10-21)32-13-15-33(16-14-32)27(35)37-28(3,4)5/h9-12,17-18,22H,7-8,13-16,19H2,1-6H3,(H,29,30,31)
• InChIKey: WWDXHQVVMSTXLX-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 84.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[6-(methoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[6-(methoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 58015939) is tert-butyl 4-[4-[[6-(methoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[6-(methoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[6-(methoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is CCC(CC)n1c(COC)cc2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc21.

What is the InChIKey of tert-butyl 4-[4-[[6-(methoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is WWDXHQVVMSTXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O3/c1-7-22(8-2)34-24(19-36-6)17-20-18-29-26(31-25(20)34)30-21-9-11-23(12-10-21)32-13-15-33(16-14-32)27(35)37-28(3,4)5/h9-12,17-18,22H,7-8,13-16,19H2,1-6H3,(H,29,30,31).

What are the key properties of tert-butyl 4-[4-[[6-(methoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[6-(methoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 508.67 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[6-(methoxymethyl)-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58015939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).