9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one

C50H46FN5O4 — CID 135423420

About 9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one

9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one (PubChem CID 135423420) has the molecular formula C50H46FN5O4 and a molecular weight of 798.95 g/mol. Its IUPAC name is 9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
• PubChem CID: 135423420
• Molecular Formula: C50H46FN5O4
• Molecular Weight: 798.95 g/mol
• Exact Mass: 798.36
• IUPAC Name: 9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
• SMILES: COc1ccc(C(Nc2nc3c(ncn3CCC(C[18F])COC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C50H46FN5O4/c1-58-43-27-23-39(24-28-43)49(37-15-7-3-8-16-37,38-17-9-4-10-18-38)55-48-53-46-45(47(57)54-48)52-35-56(46)32-31-36(33-51)34-60-50(40-19-11-5-12-20-40,41-21-13-6-14-22-41)42-25-29-44(59-2)30-26-42/h3-30,35-36H,31-34H2,1-2H3,(H2,53,54,55,57)/i51-1
• InChIKey: GFKLKIZOZTWLFO-HANGLZGDSA-N
• XLogP: 9.53
• TPSA: 103.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.95
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?

The IUPAC name of 9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one (CID 135423420) is 9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one.

What is the SMILES notation for 9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?

The canonical SMILES for 9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one is COc1ccc(C(Nc2nc3c(ncn3CCC(C[18F])COC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?

The InChIKey is GFKLKIZOZTWLFO-HANGLZGDSA-N. The full InChI is InChI=1S/C50H46FN5O4/c1-58-43-27-23-39(24-28-43)49(37-15-7-3-8-16-37,38-17-9-4-10-18-38)55-48-53-46-45(47(57)54-48)52-35-56(46)32-31-36(33-51)34-60-50(40-19-11-5-12-20-40,41-21-13-6-14-22-41)42-25-29-44(59-2)30-26-42/h3-30,35-36H,31-34H2,1-2H3,(H2,53,54,55,57)/i51-1.

What are the key properties of 9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one?

9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one has a molecular weight of 798.95 g/mol, XLogP of 9.53, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-((18F)fluoromethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]butyl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one is sourced from PubChem (CID 135423420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).