1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide

C48H48ClF2N15O3 — CID 87278564

About 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide

1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 87278564) has the molecular formula C48H48ClF2N15O3 and a molecular weight of 956.46 g/mol. Its IUPAC name is 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
• PubChem CID: 87278564
• Molecular Formula: C48H48ClF2N15O3
• Molecular Weight: 956.46 g/mol
• Exact Mass: 955.37
• IUPAC Name: 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
• SMILES: Cc1cccc(NC(=O)N2CCCN(c3nc(N)nc4nc(-c5ccc(F)cc5)[nH]c34)CC2)c1.Nc1nc(N2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)c2[nH]c(-c3ccc(F)cc3)nc2n1
• InChI: InChI=1S/C24H23ClFN7O2.C24H25FN8O/c25-16-4-8-18(9-5-16)35-14-19(34)32-10-1-11-33(13-12-32)23-20-22(30-24(27)31-23)29-21(28-20)15-2-6-17(26)7-3-15;1-15-4-2-5-18(14-15)27-24(34)33-11-3-10-32(12-13-33)22-19-21(30-23(26)31-22)29-20(28-19)16-6-8-17(25)9-7-16/h2-9H,1,10-14H2,(H3,27,28,29,30,31);2,4-9,14H,3,10-13H2,1H3,(H,27,34)(H3,26,28,29,30,31)
• InChIKey: XPKCQNNPRRLHJS-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 229.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.46
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide?

The IUPAC name of 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide (CID 87278564) is 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide?

The canonical SMILES for 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide is Cc1cccc(NC(=O)N2CCCN(c3nc(N)nc4nc(-c5ccc(F)cc5)[nH]c34)CC2)c1.Nc1nc(N2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)c2[nH]c(-c3ccc(F)cc3)nc2n1.

What is the InChIKey of 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide?

The InChIKey is XPKCQNNPRRLHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O2.C24H25FN8O/c25-16-4-8-18(9-5-16)35-14-19(34)32-10-1-11-33(13-12-32)23-20-22(30-24(27)31-23)29-21(28-20)15-2-6-17(26)7-3-15;1-15-4-2-5-18(14-15)27-24(34)33-11-3-10-32(12-13-33)22-19-21(30-23(26)31-22)29-20(28-19)16-6-8-17(25)9-7-16/h2-9H,1,10-14H2,(H3,27,28,29,30,31);2,4-9,14H,3,10-13H2,1H3,(H,27,34)(H3,26,28,29,30,31).

What are the key properties of 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide?

1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 956.46 g/mol, XLogP of 7.31, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone;4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 87278564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).