N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide

C26H27ClFN7O2S — CID 17072022

About N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide

N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide (PubChem CID 17072022) has the molecular formula C26H27ClFN7O2S and a molecular weight of 556.07 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
• PubChem CID: 17072022
• Molecular Formula: C26H27ClFN7O2S
• Molecular Weight: 556.07 g/mol
• Exact Mass: 555.16
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
• SMILES: Cc1ccc(Cn2c(N3CCN(C(=S)Nc4ccc(F)c(Cl)c4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
• InChI: InChI=1S/C26H27ClFN7O2S/c1-16-4-6-17(7-5-16)15-35-21-22(31(2)26(37)32(3)23(21)36)30-24(35)33-10-12-34(13-11-33)25(38)29-18-8-9-20(28)19(27)14-18/h4-9,14H,10-13,15H2,1-3H3,(H,29,38)
• InChIKey: PBPQHAPKNIWOHP-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 80.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.07
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide (CID 17072022) is N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide is Cc1ccc(Cn2c(N3CCN(C(=S)Nc4ccc(F)c(Cl)c4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?

The InChIKey is PBPQHAPKNIWOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7O2S/c1-16-4-6-17(7-5-16)15-35-21-22(31(2)26(37)32(3)23(21)36)30-24(35)33-10-12-34(13-11-33)25(38)29-18-8-9-20(28)19(27)14-18/h4-9,14H,10-13,15H2,1-3H3,(H,29,38).

What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?

N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide has a molecular weight of 556.07 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 17072022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).