[4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride

C25H24ClFN6O4S — CID 69259580

About [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride

[4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride (PubChem CID 69259580) has the molecular formula C25H24ClFN6O4S and a molecular weight of 559.02 g/mol. Its IUPAC name is [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride.

Molecular Properties

• Compound Name: [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride
• PubChem CID: 69259580
• Molecular Formula: C25H24ClFN6O4S
• Molecular Weight: 559.02 g/mol
• Exact Mass: 558.13
• IUPAC Name: [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride
• SMILES: CS(=O)(=O)c1ncc(-c2nc(Nc3ccc(C(=O)c4ccccn4)cc3)ncc2F)n1C1CCOCC1.Cl
• InChI: InChI=1S/C25H23FN6O4S.ClH/c1-37(34,35)25-29-15-21(32(25)18-9-12-36-13-10-18)22-19(26)14-28-24(31-22)30-17-7-5-16(6-8-17)23(33)20-4-2-3-11-27-20;/h2-8,11,14-15,18H,9-10,12-13H2,1H3,(H,28,30,31);1H
• InChIKey: IBVVXWPZYXAPPT-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 128.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.02
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride?

The IUPAC name of [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride (CID 69259580) is [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride.

What is the SMILES notation for [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride?

The canonical SMILES for [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride is CS(=O)(=O)c1ncc(-c2nc(Nc3ccc(C(=O)c4ccccn4)cc3)ncc2F)n1C1CCOCC1.Cl.

What is the InChIKey of [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride?

The InChIKey is IBVVXWPZYXAPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O4S.ClH/c1-37(34,35)25-29-15-21(32(25)18-9-12-36-13-10-18)22-19(26)14-28-24(31-22)30-17-7-5-16(6-8-17)23(33)20-4-2-3-11-27-20;/h2-8,11,14-15,18H,9-10,12-13H2,1H3,(H,28,30,31);1H.

What are the key properties of [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride?

[4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride has a molecular weight of 559.02 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-fluoro-4-[2-methylsulfonyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-pyridin-2-ylmethanone;hydrochloride is sourced from PubChem (CID 69259580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).