N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide

C27H28ClF2N5O6S — CID 4045672

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide (PubChem CID 4045672) has the molecular formula C27H28ClF2N5O6S and a molecular weight of 624.07 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
• PubChem CID: 4045672
• Molecular Formula: C27H28ClF2N5O6S
• Molecular Weight: 624.07 g/mol
• Exact Mass: 623.14
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
• SMILES: CCOc1ccc(Cn2c(SCC(=O)Nc3ccc(OC(F)(F)Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC
• InChI: InChI=1S/C27H28ClF2N5O6S/c1-5-39-19-12-7-16(13-20(19)40-6-2)14-35-22-23(33(3)26(38)34(4)24(22)37)32-25(35)42-15-21(36)31-17-8-10-18(11-9-17)41-27(28,29)30/h7-13H,5-6,14-15H2,1-4H3,(H,31,36)
• InChIKey: QALQRYCEEANHQK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 118.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.07
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide (CID 4045672) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide is CCOc1ccc(Cn2c(SCC(=O)Nc3ccc(OC(F)(F)Cl)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?

The InChIKey is QALQRYCEEANHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N5O6S/c1-5-39-19-12-7-16(13-20(19)40-6-2)14-35-22-23(33(3)26(38)34(4)24(22)37)32-25(35)42-15-21(36)31-17-8-10-18(11-9-17)41-27(28,29)30/h7-13H,5-6,14-15H2,1-4H3,(H,31,36).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide has a molecular weight of 624.07 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide is sourced from PubChem (CID 4045672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).