4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide

C32H35F3N8O3S — CID 70645902

About 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide

4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (PubChem CID 70645902) has the molecular formula C32H35F3N8O3S and a molecular weight of 668.75 g/mol. Its IUPAC name is 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
• PubChem CID: 70645902
• Molecular Formula: C32H35F3N8O3S
• Molecular Weight: 668.75 g/mol
• Exact Mass: 668.25
• IUPAC Name: 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
• SMILES: CNCc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N(CCCn5ccc(C(F)(F)F)n5)C5CCNCC5)cc4)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C32H35F3N8O3S/c1-36-20-22-3-7-25(8-4-22)42-21-24-19-28(38-30(24)39-31(42)44)23-5-9-27(10-6-23)47(45,46)43(26-11-14-37-15-12-26)17-2-16-41-18-13-29(40-41)32(33,34)35/h3-10,13,18-19,21,26,36-37H,2,11-12,14-17,20H2,1H3,(H,38,39,44)
• InChIKey: WEMHJINJAMUHJF-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 129.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.75
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?

The IUPAC name of 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (CID 70645902) is 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.

What is the SMILES notation for 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?

The canonical SMILES for 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is CNCc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N(CCCn5ccc(C(F)(F)F)n5)C5CCNCC5)cc4)[nH]c3nc2=O)cc1.

What is the InChIKey of 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?

The InChIKey is WEMHJINJAMUHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O3S/c1-36-20-22-3-7-25(8-4-22)42-21-24-19-28(38-30(24)39-31(42)44)23-5-9-27(10-6-23)47(45,46)43(26-11-14-37-15-12-26)17-2-16-41-18-13-29(40-41)32(33,34)35/h3-10,13,18-19,21,26,36-37H,2,11-12,14-17,20H2,1H3,(H,38,39,44).

What are the key properties of 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?

4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide has a molecular weight of 668.75 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(methylaminomethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 70645902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).