1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride

C22H26ClF2N5O — CID 118005642

About 1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride

1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride (PubChem CID 118005642) has the molecular formula C22H26ClF2N5O and a molecular weight of 449.93 g/mol. Its IUPAC name is 1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride
• PubChem CID: 118005642
• Molecular Formula: C22H26ClF2N5O
• Molecular Weight: 449.93 g/mol
• Exact Mass: 449.18
• IUPAC Name: 1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride
• SMILES: CNc1cc2nc(C)c(-c3ccc(F)c(NC(=O)NCCC(C)(C)F)c3)cc2cn1.Cl
• InChI: InChI=1S/C22H25F2N5O.ClH/c1-13-16(9-15-12-27-20(25-4)11-18(15)28-13)14-5-6-17(23)19(10-14)29-21(30)26-8-7-22(2,3)24;/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)(H2,26,29,30);1H
• InChIKey: SOHKKWMOITWQJE-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.93
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride?

The IUPAC name of 1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride (CID 118005642) is 1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride.

What is the SMILES notation for 1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride?

The canonical SMILES for 1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride is CNc1cc2nc(C)c(-c3ccc(F)c(NC(=O)NCCC(C)(C)F)c3)cc2cn1.Cl.

What is the InChIKey of 1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride?

The InChIKey is SOHKKWMOITWQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O.ClH/c1-13-16(9-15-12-27-20(25-4)11-18(15)28-13)14-5-6-17(23)19(10-14)29-21(30)26-8-7-22(2,3)24;/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)(H2,26,29,30);1H.

What are the key properties of 1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride?

1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride has a molecular weight of 449.93 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluoro-3-methylbutyl)-3-[2-fluoro-5-[2-methyl-7-(methylamino)-1,6-naphthyridin-3-yl]phenyl]urea;hydrochloride is sourced from PubChem (CID 118005642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).