N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide

C27H38N6O4 — CID 20747754

About N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide

N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide (PubChem CID 20747754) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 20747754
• Molecular Formula: C27H38N6O4
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.30
• IUPAC Name: N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
• SMILES: COC1C(C)C(COC(C)N(C(C)C)C(C)C)OC1n1cnc2c(NC(=O)c3ccccc3)ncnc21
• InChI: InChI=1S/C27H38N6O4/c1-16(2)33(17(3)4)19(6)36-13-21-18(5)23(35-7)27(37-21)32-15-30-22-24(28-14-29-25(22)32)31-26(34)20-11-9-8-10-12-20/h8-12,14-19,21,23,27H,13H2,1-7H3,(H,28,29,31,34)
• InChIKey: BXJCPCDOTZKYJI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide (CID 20747754) is N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide is COC1C(C)C(COC(C)N(C(C)C)C(C)C)OC1n1cnc2c(NC(=O)c3ccccc3)ncnc21.

What is the InChIKey of N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is BXJCPCDOTZKYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-16(2)33(17(3)4)19(6)36-13-21-18(5)23(35-7)27(37-21)32-15-30-22-24(28-14-29-25(22)32)31-26(34)20-11-9-8-10-12-20/h8-12,14-19,21,23,27H,13H2,1-7H3,(H,28,29,31,34).

What are the key properties of N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide?

N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 510.64 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[5-[1-[di(propan-2-yl)amino]ethoxymethyl]-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 20747754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).