6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine

C21H20ClF5N6O — CID 11443470

About 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine

6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine (PubChem CID 11443470) has the molecular formula C21H20ClF5N6O and a molecular weight of 502.88 g/mol. Its IUPAC name is 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
• PubChem CID: 11443470
• Molecular Formula: C21H20ClF5N6O
• Molecular Weight: 502.88 g/mol
• Exact Mass: 502.13
• IUPAC Name: 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
• SMILES: CNCCCOc1cc(F)c(-c2c(Cl)nc(-c3cnccn3)nc2N[C@@H](C)C(F)(F)F)c(F)c1
• InChI: InChI=1S/C21H20ClF5N6O/c1-11(21(25,26)27)31-20-17(18(22)32-19(33-20)15-10-29-5-6-30-15)16-13(23)8-12(9-14(16)24)34-7-3-4-28-2/h5-6,8-11,28H,3-4,7H2,1-2H3,(H,31,32,33)/t11-/m0/s1
• InChIKey: CBWLEMXYPINBTA-NSHDSACASA-N
• XLogP: 4.88
• TPSA: 84.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.88
LogP ≤ 5	4.88
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 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?

The IUPAC name of 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine (CID 11443470) is 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine.

What is the SMILES notation for 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?

The canonical SMILES for 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine is CNCCCOc1cc(F)c(-c2c(Cl)nc(-c3cnccn3)nc2N[C@@H](C)C(F)(F)F)c(F)c1.

What is the InChIKey of 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?

The InChIKey is CBWLEMXYPINBTA-NSHDSACASA-N. The full InChI is InChI=1S/C21H20ClF5N6O/c1-11(21(25,26)27)31-20-17(18(22)32-19(33-20)15-10-29-5-6-30-15)16-13(23)8-12(9-14(16)24)34-7-3-4-28-2/h5-6,8-11,28H,3-4,7H2,1-2H3,(H,31,32,33)/t11-/m0/s1.

What are the key properties of 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?

6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine has a molecular weight of 502.88 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 11443470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).