[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride

C25H31ClFN7O2 — CID 68973664

About [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride

[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 68973664) has the molecular formula C25H31ClFN7O2 and a molecular weight of 516.02 g/mol. Its IUPAC name is [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

• Compound Name: [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
• PubChem CID: 68973664
• Molecular Formula: C25H31ClFN7O2
• Molecular Weight: 516.02 g/mol
• Exact Mass: 515.22
• IUPAC Name: [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
• SMILES: Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2F)n1C1CCOCC1.Cl
• InChI: InChI=1S/C25H30FN7O2.ClH/c1-17-27-16-22(33(17)20-7-13-35-14-8-20)23-21(26)15-28-25(30-23)29-19-5-3-18(4-6-19)24(34)32-11-9-31(2)10-12-32;/h3-6,15-16,20H,7-14H2,1-2H3,(H,28,29,30);1H
• InChIKey: WNVLQYNNHQWMHM-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.02
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?

The IUPAC name of [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride (CID 68973664) is [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride.

What is the SMILES notation for [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?

The canonical SMILES for [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride is Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)ncc2F)n1C1CCOCC1.Cl.

What is the InChIKey of [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?

The InChIKey is WNVLQYNNHQWMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O2.ClH/c1-17-27-16-22(33(17)20-7-13-35-14-8-20)23-21(26)15-28-25(30-23)29-19-5-3-18(4-6-19)24(34)32-11-9-31(2)10-12-32;/h3-6,15-16,20H,7-14H2,1-2H3,(H,28,29,30);1H.

What are the key properties of [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride?

[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 516.02 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 68973664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).