2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine

C28H36N8O — CID 166148550

About 2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine

2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine (PubChem CID 166148550) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine
• PubChem CID: 166148550
• Molecular Formula: C28H36N8O
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.30
• IUPAC Name: 2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine
• SMILES: C=NC(C)OC[C@@](C)(CC)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1
• InChI: InChI=1S/C28H36N8O/c1-7-28(5,17-37-20(4)29-6)35-27-33-25(24-26(34-27)36(18-32-24)19(2)3)31-16-21-11-13-22(14-12-21)23-10-8-9-15-30-23/h8-15,18-20H,6-7,16-17H2,1-5H3,(H2,31,33,34,35)/t20?,28-/m1/s1
• InChIKey: IQQKRKQCASIMMF-VLEDXSGQSA-N
• XLogP: 5.73
• TPSA: 102.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine?

The IUPAC name of 2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine (CID 166148550) is 2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine.

What is the SMILES notation for 2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine?

The canonical SMILES for 2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine is C=NC(C)OC[C@@](C)(CC)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1.

What is the InChIKey of 2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine?

The InChIKey is IQQKRKQCASIMMF-VLEDXSGQSA-N. The full InChI is InChI=1S/C28H36N8O/c1-7-28(5,17-37-20(4)29-6)35-27-33-25(24-26(34-27)36(18-32-24)19(2)3)31-16-21-11-13-22(14-12-21)23-10-8-9-15-30-23/h8-15,18-20H,6-7,16-17H2,1-5H3,(H2,31,33,34,35)/t20?,28-/m1/s1.

What are the key properties of 2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine?

2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine has a molecular weight of 500.65 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(2R)-2-methyl-1-[1-(methylideneamino)ethoxy]butan-2-yl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine is sourced from PubChem (CID 166148550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).