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

C21H22ClF5N6O2 — CID 11168373

About 5-chloro-6-[2,6-difluoro-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-[2,6-difluoro-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 11168373) has the molecular formula C21H22ClF5N6O2 and a molecular weight of 520.89 g/mol. Its IUPAC name is 5-chloro-6-[2,6-difluoro-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-[2,6-difluoro-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: 11168373
• Molecular Formula: C21H22ClF5N6O2
• Molecular Weight: 520.89 g/mol
• Exact Mass: 520.14
• IUPAC Name: 5-chloro-6-[2,6-difluoro-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: C[C@H](Nc1c(-c2c(F)cc(OCCCN3CCOCC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
• InChI: InChI=1S/C21H22ClF5N6O2/c1-12(21(25,26)27)30-19-17(18(22)31-20-28-11-29-33(19)20)16-14(23)9-13(10-15(16)24)35-6-2-3-32-4-7-34-8-5-32/h9-12,30H,2-8H2,1H3/t12-/m0/s1
• InChIKey: QKXFUKJAICMMGW-LBPRGKRZSA-N
• XLogP: 4.19
• 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	520.89
LogP ≤ 5	4.19
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-[2,6-difluoro-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-[2,6-difluoro-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 11168373) is 5-chloro-6-[2,6-difluoro-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-[2,6-difluoro-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-[2,6-difluoro-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 C[C@H](Nc1c(-c2c(F)cc(OCCCN3CCOCC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.

What is the InChIKey of 5-chloro-6-[2,6-difluoro-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 QKXFUKJAICMMGW-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22ClF5N6O2/c1-12(21(25,26)27)30-19-17(18(22)31-20-28-11-29-33(19)20)16-14(23)9-13(10-15(16)24)35-6-2-3-32-4-7-34-8-5-32/h9-12,30H,2-8H2,1H3/t12-/m0/s1.

What are the key properties of 5-chloro-6-[2,6-difluoro-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-[2,6-difluoro-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 520.89 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[2,6-difluoro-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 11168373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).