5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide

C41H53N9O3 — CID 142104381

About 5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide

5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide (PubChem CID 142104381) has the molecular formula C41H53N9O3 and a molecular weight of 719.94 g/mol. Its IUPAC name is 5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide
• PubChem CID: 142104381
• Molecular Formula: C41H53N9O3
• Molecular Weight: 719.94 g/mol
• Exact Mass: 719.43
• IUPAC Name: 5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide
• SMILES: C/C=C\C=C(/CC)CN1CCC(NC(=O)NCc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn(C4CCC(C(=O)NCC)O4)c3n2)CC1
• InChI: InChI=1S/C41H53N9O3/c1-4-7-14-29(5-2)27-49-23-21-32(22-24-49)46-41(52)44-26-35-47-38(43-25-33(30-15-10-8-11-16-30)31-17-12-9-13-18-31)37-39(48-35)50(28-45-37)36-20-19-34(53-36)40(51)42-6-3/h4,7-18,28,32-34,36H,5-6,19-27H2,1-3H3,(H,42,51)(H,43,47,48)(H2,44,46,52)/b7-4-,29-14+
• InChIKey: WZQGVPDRIVJDOF-CAAZZVEGSA-N
• XLogP: 6.06
• TPSA: 138.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.94
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide?

The IUPAC name of 5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide (CID 142104381) is 5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide.

What is the SMILES notation for 5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide?

The canonical SMILES for 5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide is C/C=C\C=C(/CC)CN1CCC(NC(=O)NCc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn(C4CCC(C(=O)NCC)O4)c3n2)CC1.

What is the InChIKey of 5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide?

The InChIKey is WZQGVPDRIVJDOF-CAAZZVEGSA-N. The full InChI is InChI=1S/C41H53N9O3/c1-4-7-14-29(5-2)27-49-23-21-32(22-24-49)46-41(52)44-26-35-47-38(43-25-33(30-15-10-8-11-16-30)31-17-12-9-13-18-31)37-39(48-35)50(28-45-37)36-20-19-34(53-36)40(51)42-6-3/h4,7-18,28,32-34,36H,5-6,19-27H2,1-3H3,(H,42,51)(H,43,47,48)(H2,44,46,52)/b7-4-,29-14+.

What are the key properties of 5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide?

5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide has a molecular weight of 719.94 g/mol, XLogP of 6.06, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(2,2-diphenylethylamino)-2-[[[1-[(2E,4Z)-2-ethylhexa-2,4-dienyl]piperidin-4-yl]carbamoylamino]methyl]purin-9-yl]-N-ethyloxolane-2-carboxamide is sourced from PubChem (CID 142104381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).