[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate

C118H156N32O8 — CID 157295719

About [(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate

[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate (PubChem CID 157295719) has the molecular formula C118H156N32O8 and a molecular weight of 2150.76 g/mol. Its IUPAC name is [(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate.

Molecular Properties

• Compound Name: [(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate
• PubChem CID: 157295719
• Molecular Formula: C118H156N32O8
• Molecular Weight: 2150.76 g/mol
• Exact Mass: 2149.28
• IUPAC Name: [(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate
• SMILES: CCC(COC(=O)C(N)C(C)C)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.CC[C@@H](COC(=O)C(N)CC(C)C)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.CC[C@H](COC(=O)C(N)C(C)C)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.CC[C@H](COC(=O)C(N)CC(C)C)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
• InChI: InChI=1S/2C30H40N8O2.2C29H38N8O2/c2*1-6-23(17-40-29(39)24(31)15-19(2)3)35-30-36-27(26-28(37-30)38(18-34-26)20(4)5)33-16-21-10-12-22(13-11-21)25-9-7-8-14-32-25;2*1-6-22(16-39-28(38)24(30)18(2)3)34-29-35-26(25-27(36-29)37(17-33-25)19(4)5)32-15-20-10-12-21(13-11-20)23-9-7-8-14-31-23/h2*7-14,18-20,23-24H,6,15-17,31H2,1-5H3,(H2,33,35,36,37);2*7-14,17-19,22,24H,6,15-16,30H2,1-5H3,(H2,32,34,35,36)/t2*23-,24?;22-,24?;/m101./s1
• InChIKey: BBIAQWYUTHUPQL-TXIYKLDMSA-N
• XLogP: 19.97
• TPSA: 531.48 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 40
• Rotatable Bonds: 50
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2150.76
LogP ≤ 5	19.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate?

The IUPAC name of [(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate (CID 157295719) is [(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate.

What is the SMILES notation for [(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate?

The canonical SMILES for [(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate is CCC(COC(=O)C(N)C(C)C)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.CC[C@@H](COC(=O)C(N)CC(C)C)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.CC[C@H](COC(=O)C(N)C(C)C)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.CC[C@H](COC(=O)C(N)CC(C)C)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.

What is the InChIKey of [(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate?

The InChIKey is BBIAQWYUTHUPQL-TXIYKLDMSA-N. The full InChI is InChI=1S/2C30H40N8O2.2C29H38N8O2/c2*1-6-23(17-40-29(39)24(31)15-19(2)3)35-30-36-27(26-28(37-30)38(18-34-26)20(4)5)33-16-21-10-12-22(13-11-21)25-9-7-8-14-32-25;2*1-6-22(16-39-28(38)24(30)18(2)3)34-29-35-26(25-27(36-29)37(17-33-25)19(4)5)32-15-20-10-12-21(13-11-20)23-9-7-8-14-31-23/h2*7-14,18-20,23-24H,6,15-17,31H2,1-5H3,(H2,33,35,36,37);2*7-14,17-19,22,24H,6,15-16,30H2,1-5H3,(H2,32,34,35,36)/t2*23-,24?;22-,24?;/m101./s1.

What are the key properties of [(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate?

[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate has a molecular weight of 2150.76 g/mol, XLogP of 19.97, 50 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate is sourced from PubChem (CID 157295719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).