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

C17H16ClF5N6O — CID 89203292

IUPAC5-chloro-6-[2,6-difluoro-4-[1-(methylamino)ethoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCNC(C)Oc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1
InChIInChI=1S/C17H16ClF5N6O/c1-7(17(21,22)23)27-15-13(14(18)28-16-25-6-26-29(15)16)12-10(19)4-9(5-11(12)20)30-8(2)24-3/h4-8,24,27H,1-3H3/t7-,8?/m0/s1
InChIKeyIEPREKNONHAVCC-JAMMHHFISA-N
MW450.80 g/mol
LogP4.03
Rot. Bonds6

About 5-chloro-6-[2,6-difluoro-4-[1-(methylamino)ethoxy]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-[1-(methylamino)ethoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 89203292) has the molecular formula C17H16ClF5N6O and a molecular weight of 450.80 g/mol. Its IUPAC name is 5-chloro-6-[2,6-difluoro-4-[1-(methylamino)ethoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-6-[2,6-difluoro-4-[1-(methylamino)ethoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID89203292
Molecular FormulaC17H16ClF5N6O
Molecular Weight450.80 g/mol
Exact Mass450.10
IUPAC Name5-chloro-6-[2,6-difluoro-4-[1-(methylamino)ethoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCNC(C)Oc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1
InChIInChI=1S/C17H16ClF5N6O/c1-7(17(21,22)23)27-15-13(14(18)28-16-25-6-26-29(15)16)12-10(19)4-9(5-11(12)20)30-8(2)24-3/h4-8,24,27H,1-3H3/t7-,8?/m0/s1
InChIKeyIEPREKNONHAVCC-JAMMHHFISA-N
XLogP4.03
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.80
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2,6-difluoro-4-[1-(methylamino)ethoxy]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-[1-(methylamino)ethoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 89203292) is 5-chloro-6-[2,6-difluoro-4-[1-(methylamino)ethoxy]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-[1-(methylamino)ethoxy]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-[1-(methylamino)ethoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CNC(C)Oc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1.
What is the InChIKey of 5-chloro-6-[2,6-difluoro-4-[1-(methylamino)ethoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is IEPREKNONHAVCC-JAMMHHFISA-N. The full InChI is InChI=1S/C17H16ClF5N6O/c1-7(17(21,22)23)27-15-13(14(18)28-16-25-6-26-29(15)16)12-10(19)4-9(5-11(12)20)30-8(2)24-3/h4-8,24,27H,1-3H3/t7-,8?/m0/s1.
What are the key properties of 5-chloro-6-[2,6-difluoro-4-[1-(methylamino)ethoxy]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-[1-(methylamino)ethoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 450.80 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2,6-difluoro-4-[1-(methylamino)ethoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 89203292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).