6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C19H18ClF5N6O2 — CID 118292163

About 6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 118292163) has the molecular formula C19H18ClF5N6O2 and a molecular weight of 492.84 g/mol. Its IUPAC name is 6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 118292163
• Molecular Formula: C19H18ClF5N6O2
• Molecular Weight: 492.84 g/mol
• Exact Mass: 492.11
• IUPAC Name: 6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-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(OCCC3(N)COC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
• InChI: InChI=1S/C19H18ClF5N6O2/c1-9(19(23,24)25)29-16-14(15(20)30-17-27-8-28-31(16)17)13-11(21)4-10(5-12(13)22)33-3-2-18(26)6-32-7-18/h4-5,8-9,29H,2-3,6-7,26H2,1H3/t9-/m0/s1
• InChIKey: LZGJJPSCVXXXEJ-VIFPVBQESA-N
• XLogP: 3.58
• TPSA: 99.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.84
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 118292163) is 6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-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(OCCC3(N)COC3)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.

What is the InChIKey of 6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is LZGJJPSCVXXXEJ-VIFPVBQESA-N. The full InChI is InChI=1S/C19H18ClF5N6O2/c1-9(19(23,24)25)29-16-14(15(20)30-17-27-8-28-31(16)17)13-11(21)4-10(5-12(13)22)33-3-2-18(26)6-32-7-18/h4-5,8-9,29H,2-3,6-7,26H2,1H3/t9-/m0/s1.

What are the key properties of 6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?

6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 492.84 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(3-aminooxetan-3-yl)ethoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 118292163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).