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)-N-(methoxymethyl)benzenesulfonamide

C39H50N8O7S — CID 170353646

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)-N-(methoxymethyl)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)-N-(methoxymethyl)benzenesulfonamide (PubChem CID 170353646) has the molecular formula C39H50N8O7S and a molecular weight of 774.95 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)-N-(methoxymethyl)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)-N-(methoxymethyl)benzenesulfonamide
• PubChem CID: 170353646
• Molecular Formula: C39H50N8O7S
• Molecular Weight: 774.95 g/mol
• Exact Mass: 774.35
• 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)-N-(methoxymethyl)benzenesulfonamide
• SMILES: CCCCc1nc2c(c(C(=O)N3CCN(C)CC3)nn2C)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N(COC)c2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C39H50N8O7S/c1-8-10-15-33-40-37-34(35(41-44(37)6)39(49)45-20-18-43(5)19-21-45)38(48)46(33)23-28-16-17-30(29(22-28)24-53-9-2)31-13-11-12-14-32(31)55(50,51)47(25-52-7)36-26(3)27(4)54-42-36/h11-14,16-17,22H,8-10,15,18-21,23-25H2,1-7H3
• InChIKey: XAPUWRGRBMYHJO-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 158.13 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.95
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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)-N-(methoxymethyl)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)-N-(methoxymethyl)benzenesulfonamide (CID 170353646) 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)-N-(methoxymethyl)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)-N-(methoxymethyl)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)-N-(methoxymethyl)benzenesulfonamide is CCCCc1nc2c(c(C(=O)N3CCN(C)CC3)nn2C)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N(COC)c2noc(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)-N-(methoxymethyl)benzenesulfonamide?

The InChIKey is XAPUWRGRBMYHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N8O7S/c1-8-10-15-33-40-37-34(35(41-44(37)6)39(49)45-20-18-43(5)19-21-45)38(48)46(33)23-28-16-17-30(29(22-28)24-53-9-2)31-13-11-12-14-32(31)55(50,51)47(25-52-7)36-26(3)27(4)54-42-36/h11-14,16-17,22H,8-10,15,18-21,23-25H2,1-7H3.

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)-N-(methoxymethyl)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)-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 774.95 g/mol, XLogP of 4.52, 15 rotatable bonds, 0 hydrogen bond donors, and 13 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)-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 170353646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).