N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide

C28H29ClFN7O4S — CID 10438766

About N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide

N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 10438766) has the molecular formula C28H29ClFN7O4S and a molecular weight of 614.10 g/mol. Its IUPAC name is N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
• PubChem CID: 10438766
• Molecular Formula: C28H29ClFN7O4S
• Molecular Weight: 614.10 g/mol
• Exact Mass: 613.17
• IUPAC Name: N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
• SMILES: CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4c(C)nn(C)c4Cl)cc3)nc21
• InChI: InChI=1S/C28H29ClFN7O4S/c1-4-5-14-36-26-23(27(38)37(28(36)39)16-19-8-6-7-9-21(19)30)31-22(32-26)15-18-10-12-20(13-11-18)34-42(40,41)24-17(2)33-35(3)25(24)29/h6-13,34H,4-5,14-16H2,1-3H3,(H,31,32)
• InChIKey: MTTQDSZMHKSAMH-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 136.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?

The IUPAC name of N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide (CID 10438766) is N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide.

What is the SMILES notation for N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?

The canonical SMILES for N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide is CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4c(C)nn(C)c4Cl)cc3)nc21.

What is the InChIKey of N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?

The InChIKey is MTTQDSZMHKSAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN7O4S/c1-4-5-14-36-26-23(27(38)37(28(36)39)16-19-8-6-7-9-21(19)30)31-22(32-26)15-18-10-12-20(13-11-18)34-42(40,41)24-17(2)33-35(3)25(24)29/h6-13,34H,4-5,14-16H2,1-3H3,(H,31,32).

What are the key properties of N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide?

N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 614.10 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 10438766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).