N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C26H22F2N6O2S — CID 71225522

About N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 71225522) has the molecular formula C26H22F2N6O2S and a molecular weight of 520.57 g/mol. Its IUPAC name is N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 71225522
• Molecular Formula: C26H22F2N6O2S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.15
• IUPAC Name: N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: CCc1ncnc(-c2ccc(CN)nc2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2F)c1
• InChI: InChI=1S/C26H22F2N6O2S/c1-3-23-21(26(33-15-32-23)18-5-7-20(12-29)31-14-18)8-4-17-10-24(16(2)30-13-17)34-37(35,36)25-9-6-19(27)11-22(25)28/h5-7,9-11,13-15,34H,3,12,29H2,1-2H3
• InChIKey: MVWFQDFWJSYTAO-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 123.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 71225522) is N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is CCc1ncnc(-c2ccc(CN)nc2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2F)c1.

What is the InChIKey of N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is MVWFQDFWJSYTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O2S/c1-3-23-21(26(33-15-32-23)18-5-7-20(12-29)31-14-18)8-4-17-10-24(16(2)30-13-17)34-37(35,36)25-9-6-19(27)11-22(25)28/h5-7,9-11,13-15,34H,3,12,29H2,1-2H3.

What are the key properties of N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 520.57 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[4-[6-(aminomethyl)-3-pyridinyl]-6-ethylpyrimidin-5-yl]ethynyl]-2-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 71225522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).