2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid

C35H39Cl2N9O7 — CID 157154701

About 2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid

2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid (PubChem CID 157154701) has the molecular formula C35H39Cl2N9O7 and a molecular weight of 768.66 g/mol. Its IUPAC name is 2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
• PubChem CID: 157154701
• Molecular Formula: C35H39Cl2N9O7
• Molecular Weight: 768.66 g/mol
• Exact Mass: 767.23
• IUPAC Name: 2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
• SMILES: Cn1c(=O)c2c(ncn2CC(=O)CCCc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.NCCc1ccc(Cl)cc1
• InChI: InChI=1S/C18H19ClN4O3.C9H10N4O4.C8H10ClN/c1-21-16-15(17(25)22(2)18(21)26)23(11-20-16)10-14(24)5-3-4-12-6-8-13(19)9-7-12;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;9-8-3-1-7(2-4-8)5-6-10/h6-9,11H,3-5,10H2,1-2H3;4H,3H2,1-2H3,(H,14,15);1-4H,5-6,10H2
• InChIKey: ALRCDMURTCCKNJ-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 204.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.66
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid?

The IUPAC name of 2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid (CID 157154701) is 2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid.

What is the SMILES notation for 2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid?

The canonical SMILES for 2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid is Cn1c(=O)c2c(ncn2CC(=O)CCCc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.NCCc1ccc(Cl)cc1.

What is the InChIKey of 2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid?

The InChIKey is ALRCDMURTCCKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3.C9H10N4O4.C8H10ClN/c1-21-16-15(17(25)22(2)18(21)26)23(11-20-16)10-14(24)5-3-4-12-6-8-13(19)9-7-12;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;9-8-3-1-7(2-4-8)5-6-10/h6-9,11H,3-5,10H2,1-2H3;4H,3H2,1-2H3,(H,14,15);1-4H,5-6,10H2.

What are the key properties of 2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid?

2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid has a molecular weight of 768.66 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)ethanamine;7-[5-(4-chlorophenyl)-2-oxopentyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid is sourced from PubChem (CID 157154701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).