N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C28H27ClF5N7O3S — CID 163246921

About N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 163246921) has the molecular formula C28H27ClF5N7O3S and a molecular weight of 672.08 g/mol. Its IUPAC name is N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 163246921
• Molecular Formula: C28H27ClF5N7O3S
• Molecular Weight: 672.08 g/mol
• Exact Mass: 671.15
• IUPAC Name: N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• SMILES: Cc1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2Cl)c1C(F)(F)C(F)(F)F
• InChI: InChI=1S/C28H27ClF5N7O3S/c1-17-7-4-5-8-19(17)24-22(27(30,31)28(32,33)34)25(37-26(36-24)38-45(42,43)18-15-35-40(3)16-18)44-21-10-6-9-20(23(21)29)41-13-11-39(2)12-14-41/h4-10,15-16H,11-14H2,1-3H3,(H,36,37,38)
• InChIKey: MKTKBEBWEGAVQZ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.08
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The IUPAC name of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 163246921) is N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

What is the SMILES notation for N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The canonical SMILES for N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1ccccc1-c1nc(NS(=O)(=O)c2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2Cl)c1C(F)(F)C(F)(F)F.

What is the InChIKey of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The InChIKey is MKTKBEBWEGAVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF5N7O3S/c1-17-7-4-5-8-19(17)24-22(27(30,31)28(32,33)34)25(37-26(36-24)38-45(42,43)18-15-35-40(3)16-18)44-21-10-6-9-20(23(21)29)41-13-11-39(2)12-14-41/h4-10,15-16H,11-14H2,1-3H3,(H,36,37,38).

What are the key properties of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 672.08 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(2-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 163246921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).