N'-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]methyl]-N-methylethane-1,2-diamine

C24H28F3N7O — CID 146171721

About N'-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]methyl]-N-methylethane-1,2-diamine

N'-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]methyl]-N-methylethane-1,2-diamine (PubChem CID 146171721) has the molecular formula C24H28F3N7O and a molecular weight of 487.53 g/mol. Its IUPAC name is N'-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]methyl]-N-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]methyl]-N-methylethane-1,2-diamine
• PubChem CID: 146171721
• Molecular Formula: C24H28F3N7O
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.23
• IUPAC Name: N'-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]methyl]-N-methylethane-1,2-diamine
• SMILES: CNCCNCc1cccc(-c2cc(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)n2)c1
• InChI: InChI=1S/C24H28F3N7O/c1-29-5-6-30-14-16-3-2-4-17(11-16)20-13-22(34-7-9-35-10-8-34)33-23(32-20)18-15-31-21(28)12-19(18)24(25,26)27/h2-4,11-13,15,29-30H,5-10,14H2,1H3,(H2,28,31)
• InChIKey: JVRLAPZWEZENGR-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 101.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]methyl]-N-methylethane-1,2-diamine?

The IUPAC name of N'-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]methyl]-N-methylethane-1,2-diamine (CID 146171721) is N'-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]methyl]-N-methylethane-1,2-diamine.

What is the SMILES notation for N'-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]methyl]-N-methylethane-1,2-diamine?

The canonical SMILES for N'-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]methyl]-N-methylethane-1,2-diamine is CNCCNCc1cccc(-c2cc(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)n2)c1.

What is the InChIKey of N'-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]methyl]-N-methylethane-1,2-diamine?

The InChIKey is JVRLAPZWEZENGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O/c1-29-5-6-30-14-16-3-2-4-17(11-16)20-13-22(34-7-9-35-10-8-34)33-23(32-20)18-15-31-21(28)12-19(18)24(25,26)27/h2-4,11-13,15,29-30H,5-10,14H2,1H3,(H2,28,31).

What are the key properties of N'-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]methyl]-N-methylethane-1,2-diamine?

N'-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]methyl]-N-methylethane-1,2-diamine has a molecular weight of 487.53 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-ylpyrimidin-4-yl]phenyl]methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 146171721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).