5-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C19H20BrF5N6O — CID 11260966

IUPAC5-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Br)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C19H20BrF5N6O/c1-10(19(23,24)25)28-17-15(16(20)29-18-26-9-27-31(17)18)14-12(21)7-11(8-13(14)22)32-6-4-5-30(2)3/h7-10,28H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyVFFSFDFJZAYCBT-JTQLQIEISA-N
MW523.30 g/mol
LogP4.53
Rot. Bonds8

About 5-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 11260966) has the molecular formula C19H20BrF5N6O and a molecular weight of 523.30 g/mol. Its IUPAC name is 5-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID11260966
Molecular FormulaC19H20BrF5N6O
Molecular Weight523.30 g/mol
Exact Mass522.08
IUPAC Name5-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1c(-c2c(F)cc(OCCCN(C)C)cc2F)c(Br)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C19H20BrF5N6O/c1-10(19(23,24)25)28-17-15(16(20)29-18-26-9-27-31(17)18)14-12(21)7-11(8-13(14)22)32-6-4-5-30(2)3/h7-10,28H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyVFFSFDFJZAYCBT-JTQLQIEISA-N
XLogP4.53
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.30
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 11260966) is 5-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-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-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-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(OCCCN(C)C)cc2F)c(Br)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 5-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VFFSFDFJZAYCBT-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20BrF5N6O/c1-10(19(23,24)25)28-17-15(16(20)29-18-26-9-27-31(17)18)14-12(21)7-11(8-13(14)22)32-6-4-5-30(2)3/h7-10,28H,4-6H2,1-3H3/t10-/m0/s1.
What are the key properties of 5-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 523.30 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 11260966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).