1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide

C26H26F5N9O3S — CID 163247008

About 1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide

1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide (PubChem CID 163247008) has the molecular formula C26H26F5N9O3S and a molecular weight of 639.61 g/mol. Its IUPAC name is 1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: 1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
• PubChem CID: 163247008
• Molecular Formula: C26H26F5N9O3S
• Molecular Weight: 639.61 g/mol
• Exact Mass: 639.18
• IUPAC Name: 1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide
• SMILES: Cc1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2cnc(N3CCN(C)CC3)nc2)c1C(F)(F)C(F)(F)F
• InChI: InChI=1S/C26H26F5N9O3S/c1-16-6-4-5-7-19(16)21-20(25(27,28)26(29,30)31)22(36-23(35-21)37-44(41,42)18-14-34-39(3)15-18)43-17-12-32-24(33-13-17)40-10-8-38(2)9-11-40/h4-7,12-15H,8-11H2,1-3H3,(H,35,36,37)
• InChIKey: ASWQGDIOZBQHGE-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 131.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.61
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?

The IUPAC name of 1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide (CID 163247008) is 1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide.

What is the SMILES notation for 1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?

The canonical SMILES for 1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide is Cc1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2cnc(N3CCN(C)CC3)nc2)c1C(F)(F)C(F)(F)F.

What is the InChIKey of 1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?

The InChIKey is ASWQGDIOZBQHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N9O3S/c1-16-6-4-5-7-19(16)21-20(25(27,28)26(29,30)31)22(36-23(35-21)37-44(41,42)18-14-34-39(3)15-18)43-17-12-32-24(33-13-17)40-10-8-38(2)9-11-40/h4-7,12-15H,8-11H2,1-3H3,(H,35,36,37).

What are the key properties of 1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide?

1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide has a molecular weight of 639.61 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[4-(2-methylphenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 163247008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).