5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C22H25ClF4N6O2 — CID 130450539

About 5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 130450539) has the molecular formula C22H25ClF4N6O2 and a molecular weight of 516.93 g/mol. Its IUPAC name is 5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 130450539
• Molecular Formula: C22H25ClF4N6O2
• Molecular Weight: 516.93 g/mol
• Exact Mass: 516.17
• IUPAC Name: 5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• SMILES: Cc1cc(OCCCN2CCOCC2)cc(F)c1-c1c(Cl)nc2ncnn2c1N[C@@H](C)C(F)(F)F
• InChI: InChI=1S/C22H25ClF4N6O2/c1-13-10-15(35-7-3-4-32-5-8-34-9-6-32)11-16(24)17(13)18-19(23)31-21-28-12-29-33(21)20(18)30-14(2)22(25,26)27/h10-12,14,30H,3-9H2,1-2H3/t14-/m0/s1
• InChIKey: TUXUJTBATZWMRE-AWEZNQCLSA-N
• XLogP: 4.36
• TPSA: 76.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.93
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
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 5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 130450539) is 5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(OCCCN2CCOCC2)cc(F)c1-c1c(Cl)nc2ncnn2c1N[C@@H](C)C(F)(F)F.

What is the InChIKey of 5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is TUXUJTBATZWMRE-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25ClF4N6O2/c1-13-10-15(35-7-3-4-32-5-8-34-9-6-32)11-16(24)17(13)18-19(23)31-21-28-12-29-33(21)20(18)30-14(2)22(25,26)27/h10-12,14,30H,3-9H2,1-2H3/t14-/m0/s1.

What are the key properties of 5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 516.93 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 130450539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).