[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate

C27H41N9O3 — CID 156513369

About [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate

[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 156513369) has the molecular formula C27H41N9O3 and a molecular weight of 539.69 g/mol. Its IUPAC name is [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate
• PubChem CID: 156513369
• Molecular Formula: C27H41N9O3
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.33
• IUPAC Name: [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)n1cnc2c(NC3CCN(C(=O)O[C@H]4CCN(C(=O)/C=C/CN(C)C)C4)CC3)nc(NC3CC3)nc21
• InChI: InChI=1S/C27H41N9O3/c1-18(2)36-17-28-23-24(31-26(32-25(23)36)30-19-7-8-19)29-20-9-13-34(14-10-20)27(38)39-21-11-15-35(16-21)22(37)6-5-12-33(3)4/h5-6,17-21H,7-16H2,1-4H3,(H2,29,30,31,32)/b6-5+/t21-/m0/s1
• InChIKey: MIYZAAHNFMAAFQ-LYSGITKLSA-N
• XLogP: 2.71
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate?

The IUPAC name of [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate (CID 156513369) is [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate is CC(C)n1cnc2c(NC3CCN(C(=O)O[C@H]4CCN(C(=O)/C=C/CN(C)C)C4)CC3)nc(NC3CC3)nc21.

What is the InChIKey of [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate?

The InChIKey is MIYZAAHNFMAAFQ-LYSGITKLSA-N. The full InChI is InChI=1S/C27H41N9O3/c1-18(2)36-17-28-23-24(31-26(32-25(23)36)30-19-7-8-19)29-20-9-13-34(14-10-20)27(38)39-21-11-15-35(16-21)22(37)6-5-12-33(3)4/h5-6,17-21H,7-16H2,1-4H3,(H2,29,30,31,32)/b6-5+/t21-/m0/s1.

What are the key properties of [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate?

[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 539.69 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 156513369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).