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

C18H18ClF5N6O — CID 11363276

IUPAC5-chloro-6-[4-[2-(dimethylamino)ethoxy]-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(OCCN(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)27-16-14(15(19)28-17-25-8-26-30(16)17)13-11(20)6-10(7-12(13)21)31-5-4-29(2)3/h6-9,27H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyFDKOUKLCYAUQES-VIFPVBQESA-N
MW464.83 g/mol
LogP4.03
Rot. Bonds7

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

5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 11363276) has the molecular formula C18H18ClF5N6O and a molecular weight of 464.83 g/mol. Its IUPAC name is 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-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-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID11363276
Molecular FormulaC18H18ClF5N6O
Molecular Weight464.83 g/mol
Exact Mass464.12
IUPAC Name5-chloro-6-[4-[2-(dimethylamino)ethoxy]-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(OCCN(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)27-16-14(15(19)28-17-25-8-26-30(16)17)13-11(20)6-10(7-12(13)21)31-5-4-29(2)3/h6-9,27H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyFDKOUKLCYAUQES-VIFPVBQESA-N
XLogP4.03
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.83
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-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-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 11363276) is 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-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-chloro-6-[4-[2-(dimethylamino)ethoxy]-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-chloro-6-[4-[2-(dimethylamino)ethoxy]-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(OCCN(C)C)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FDKOUKLCYAUQES-VIFPVBQESA-N. The full InChI is InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)27-16-14(15(19)28-17-25-8-26-30(16)17)13-11(20)6-10(7-12(13)21)31-5-4-29(2)3/h6-9,27H,4-5H2,1-3H3/t9-/m0/s1.
What are the key properties of 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-6-[4-[2-(dimethylamino)ethoxy]-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 464.83 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[2-(dimethylamino)ethoxy]-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 11363276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).