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

C20H20ClF5N6O — CID 44569604

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

6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine (PubChem CID 44569604) has the molecular formula C20H20ClF5N6O and a molecular weight of 490.86 g/mol. Its IUPAC name is 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazol-1-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-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
• PubChem CID: 44569604
• Molecular Formula: C20H20ClF5N6O
• Molecular Weight: 490.86 g/mol
• Exact Mass: 490.13
• IUPAC Name: 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
• SMILES: CNCCCOc1cc(F)c(-c2c(Cl)nc(-n3cccn3)nc2N[C@@H](C)C(F)(F)F)c(F)c1
• InChI: InChI=1S/C20H20ClF5N6O/c1-11(20(24,25)26)29-18-16(17(21)30-19(31-18)32-7-3-6-28-32)15-13(22)9-12(10-14(15)23)33-8-4-5-27-2/h3,6-7,9-11,27H,4-5,8H2,1-2H3,(H,29,30,31)/t11-/m0/s1
• InChIKey: QKCLBACTHWDVSI-NSHDSACASA-N
• XLogP: 4.61
• TPSA: 76.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.86
LogP ≤ 5	4.61
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-pyrazol-1-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-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine (CID 44569604) is 6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazol-1-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-pyrazol-1-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-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine is CNCCCOc1cc(F)c(-c2c(Cl)nc(-n3cccn3)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-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine?

The InChIKey is QKCLBACTHWDVSI-NSHDSACASA-N. The full InChI is InChI=1S/C20H20ClF5N6O/c1-11(20(24,25)26)29-18-16(17(21)30-19(31-18)32-7-3-6-28-32)15-13(22)9-12(10-14(15)23)33-8-4-5-27-2/h3,6-7,9-11,27H,4-5,8H2,1-2H3,(H,29,30,31)/t11-/m0/s1.

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

6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine has a molecular weight of 490.86 g/mol, XLogP of 4.61, 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-pyrazol-1-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine is sourced from PubChem (CID 44569604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).