2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C37H46N8O6S — CID 170353514

About 2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 170353514) has the molecular formula C37H46N8O6S and a molecular weight of 730.89 g/mol. Its IUPAC name is 2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• PubChem CID: 170353514
• Molecular Formula: C37H46N8O6S
• Molecular Weight: 730.89 g/mol
• Exact Mass: 730.33
• IUPAC Name: 2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
• SMILES: CCCCc1nc2c(c(C(=O)N3CCN(C)CC3)nn2C)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C37H46N8O6S/c1-7-9-14-31-38-35-32(33(39-43(35)6)37(47)44-19-17-42(5)18-20-44)36(46)45(31)22-26-15-16-28(27(21-26)23-50-8-2)29-12-10-11-13-30(29)52(48,49)41-34-24(3)25(4)51-40-34/h10-13,15-16,21H,7-9,14,17-20,22-23H2,1-6H3,(H,40,41)
• InChIKey: RDJMSDRXCSLCSM-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 157.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.89
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The IUPAC name of 2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 170353514) is 2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

What is the SMILES notation for 2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The canonical SMILES for 2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCCCc1nc2c(c(C(=O)N3CCN(C)CC3)nn2C)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.

What is the InChIKey of 2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

The InChIKey is RDJMSDRXCSLCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N8O6S/c1-7-9-14-31-38-35-32(33(39-43(35)6)37(47)44-19-17-42(5)18-20-44)36(46)45(31)22-26-15-16-28(27(21-26)23-50-8-2)29-12-10-11-13-30(29)52(48,49)41-34-24(3)25(4)51-40-34/h10-13,15-16,21H,7-9,14,17-20,22-23H2,1-6H3,(H,40,41).

What are the key properties of 2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?

2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 730.89 g/mol, XLogP of 4.52, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 170353514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).