N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride

C25H33ClFN5O2 — CID 69068669

About N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride

N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride (PubChem CID 69068669) has the molecular formula C25H33ClFN5O2 and a molecular weight of 490.02 g/mol. Its IUPAC name is N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
• PubChem CID: 69068669
• Molecular Formula: C25H33ClFN5O2
• Molecular Weight: 490.02 g/mol
• Exact Mass: 489.23
• IUPAC Name: N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
• SMILES: COc1ccc(CCNc2cc(-c3ccc(F)c(CNCCN(C)C)c3)nc(OC)n2)cc1.Cl
• InChI: InChI=1S/C25H32FN5O2.ClH/c1-31(2)14-13-27-17-20-15-19(7-10-22(20)26)23-16-24(30-25(29-23)33-4)28-12-11-18-5-8-21(32-3)9-6-18;/h5-10,15-16,27H,11-14,17H2,1-4H3,(H,28,29,30);1H
• InChIKey: HNYPPIBKEOOZEA-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 71.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.02
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride?

The IUPAC name of N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride (CID 69068669) is N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride.

What is the SMILES notation for N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride?

The canonical SMILES for N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride is COc1ccc(CCNc2cc(-c3ccc(F)c(CNCCN(C)C)c3)nc(OC)n2)cc1.Cl.

What is the InChIKey of N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride?

The InChIKey is HNYPPIBKEOOZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O2.ClH/c1-31(2)14-13-27-17-20-15-19(7-10-22(20)26)23-16-24(30-25(29-23)33-4)28-12-11-18-5-8-21(32-3)9-6-18;/h5-10,15-16,27H,11-14,17H2,1-4H3,(H,28,29,30);1H.

What are the key properties of N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride?

N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride has a molecular weight of 490.02 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 69068669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).