7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide

C34H49N7O5 — CID 118515604

About 7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide

7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide (PubChem CID 118515604) has the molecular formula C34H49N7O5 and a molecular weight of 635.81 g/mol. Its IUPAC name is 7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide.

Molecular Properties

• Compound Name: 7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide
• PubChem CID: 118515604
• Molecular Formula: C34H49N7O5
• Molecular Weight: 635.81 g/mol
• Exact Mass: 635.38
• IUPAC Name: 7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide
• SMILES: O=C(CCCCCCOc1ccc(Nc2nc(NC3CCCCC3)c3ncn(C4CCCCO4)c3n2)cc1)NOC1CCCCO1
• InChI: InChI=1S/C34H49N7O5/c42-28(40-46-30-16-8-11-23-45-30)14-6-1-2-9-21-43-27-19-17-26(18-20-27)37-34-38-32(36-25-12-4-3-5-13-25)31-33(39-34)41(24-35-31)29-15-7-10-22-44-29/h17-20,24-25,29-30H,1-16,21-23H2,(H,40,42)(H2,36,37,38,39)
• InChIKey: OLEKEVNBFUJLFL-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 133.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.81
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide?

The IUPAC name of 7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide (CID 118515604) is 7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide.

What is the SMILES notation for 7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide?

The canonical SMILES for 7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide is O=C(CCCCCCOc1ccc(Nc2nc(NC3CCCCC3)c3ncn(C4CCCCO4)c3n2)cc1)NOC1CCCCO1.

What is the InChIKey of 7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide?

The InChIKey is OLEKEVNBFUJLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O5/c42-28(40-46-30-16-8-11-23-45-30)14-6-1-2-9-21-43-27-19-17-26(18-20-27)37-34-38-32(36-25-12-4-3-5-13-25)31-33(39-34)41(24-35-31)29-15-7-10-22-44-29/h17-20,24-25,29-30H,1-16,21-23H2,(H,40,42)(H2,36,37,38,39).

What are the key properties of 7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide?

7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide has a molecular weight of 635.81 g/mol, XLogP of 6.92, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[6-(cyclohexylamino)-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]-N-(oxan-2-yloxy)heptanamide is sourced from PubChem (CID 118515604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).