4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide

C28H27N7O4S — CID 25254744

About 4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide

4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide (PubChem CID 25254744) has the molecular formula C28H27N7O4S and a molecular weight of 557.64 g/mol. Its IUPAC name is 4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide
• PubChem CID: 25254744
• Molecular Formula: C28H27N7O4S
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.18
• IUPAC Name: 4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2cc(OC)c(Nc3nc(Nc4ccccc4S(C)(=O)=O)c4cn[nH]c4n3)cc2C)cc1
• InChI: InChI=1S/C28H27N7O4S/c1-16-13-22(23(39-3)14-19(16)17-9-11-18(12-10-17)27(36)29-2)32-28-33-25(20-15-30-35-26(20)34-28)31-21-7-5-6-8-24(21)40(4,37)38/h5-15H,1-4H3,(H,29,36)(H3,30,31,32,33,34,35)
• InChIKey: OFSNAVGUEXNONV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 150.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide?

The IUPAC name of 4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide (CID 25254744) is 4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide.

What is the SMILES notation for 4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide?

The canonical SMILES for 4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(OC)c(Nc3nc(Nc4ccccc4S(C)(=O)=O)c4cn[nH]c4n3)cc2C)cc1.

What is the InChIKey of 4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide?

The InChIKey is OFSNAVGUEXNONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O4S/c1-16-13-22(23(39-3)14-19(16)17-9-11-18(12-10-17)27(36)29-2)32-28-33-25(20-15-30-35-26(20)34-28)31-21-7-5-6-8-24(21)40(4,37)38/h5-15H,1-4H3,(H,29,36)(H3,30,31,32,33,34,35).

What are the key properties of 4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide?

4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide has a molecular weight of 557.64 g/mol, XLogP of 4.59, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-methoxy-2-methyl-4-[[4-(2-methylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylbenzamide is sourced from PubChem (CID 25254744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).