6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid

C24H26F3N5O5S3 — CID 87274742

About 6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid

6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid (PubChem CID 87274742) has the molecular formula C24H26F3N5O5S3 and a molecular weight of 617.70 g/mol. Its IUPAC name is 6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid.

Molecular Properties

• Compound Name: 6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid
• PubChem CID: 87274742
• Molecular Formula: C24H26F3N5O5S3
• Molecular Weight: 617.70 g/mol
• Exact Mass: 617.10
• IUPAC Name: 6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid
• SMILES: CC(C)(C)c1nc(-c2cccc(C3(F)C=CC=C(F)C3S(N)(=O)=O)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O
• InChI: InChI=1S/C23H22F3N5O2S2.CH4O3S/c1-22(2,3)20-31-17(18(34-20)15-9-11-29-21(27)30-15)12-6-4-7-13(16(12)25)23(26)10-5-8-14(24)19(23)35(28,32)33;1-5(2,3)4/h4-11,19H,1-3H3,(H2,27,29,30)(H2,28,32,33);1H3,(H,2,3,4)
• InChIKey: MCUJAVKOLJVTIQ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 179.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.70
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid?

The IUPAC name of 6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid (CID 87274742) is 6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid.

What is the SMILES notation for 6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid?

The canonical SMILES for 6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid is CC(C)(C)c1nc(-c2cccc(C3(F)C=CC=C(F)C3S(N)(=O)=O)c2F)c(-c2ccnc(N)n2)s1.CS(=O)(=O)O.

What is the InChIKey of 6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid?

The InChIKey is MCUJAVKOLJVTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2S2.CH4O3S/c1-22(2,3)20-31-17(18(34-20)15-9-11-29-21(27)30-15)12-6-4-7-13(16(12)25)23(26)10-5-8-14(24)19(23)35(28,32)33;1-5(2,3)4/h4-11,19H,1-3H3,(H2,27,29,30)(H2,28,32,33);1H3,(H,2,3,4).

What are the key properties of 6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid?

6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid has a molecular weight of 617.70 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorocyclohexa-2,4-diene-1-sulfonamide;methanesulfonic acid is sourced from PubChem (CID 87274742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).