5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C19H19ClF3N5O — CID 91413704

IUPAC5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(C)CNc1c(CCc2c(F)cc(OCCF)cc2F)c(Cl)nc2ncnn12
InChIInChI=1S/C19H19ClF3N5O/c1-11(2)9-24-18-14(17(20)27-19-25-10-26-28(18)19)4-3-13-15(22)7-12(8-16(13)23)29-6-5-21/h7-8,10,24H,1,3-6,9H2,2H3
InChIKeyRTNPTJCEEYFCRH-UHFFFAOYSA-N
MW425.84 g/mol
LogP4.18
Rot. Bonds9

About 5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 91413704) has the molecular formula C19H19ClF3N5O and a molecular weight of 425.84 g/mol. Its IUPAC name is 5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID91413704
Molecular FormulaC19H19ClF3N5O
Molecular Weight425.84 g/mol
Exact Mass425.12
IUPAC Name5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(C)CNc1c(CCc2c(F)cc(OCCF)cc2F)c(Cl)nc2ncnn12
InChIInChI=1S/C19H19ClF3N5O/c1-11(2)9-24-18-14(17(20)27-19-25-10-26-28(18)19)4-3-13-15(22)7-12(8-16(13)23)29-6-5-21/h7-8,10,24H,1,3-6,9H2,2H3
InChIKeyRTNPTJCEEYFCRH-UHFFFAOYSA-N
XLogP4.18
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-6-[2-(2-chloro-6-fluorophenyl)ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 90733245
5-(chloromethyl)-N-(2-methylprop-2-enyl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 91160362
3-[4-[5-chloro-7-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propan-1-ol
CID 11430883
6-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]hexan-2-one
CID 159153257
5-chloro-6-[4-[3-(ethylamino)propoxy]-2,6-difluorophenyl]-N-(1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 72963288
5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-N-(3,3-dimethylbutan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 15544759
3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propan-1-ol
CID 11476094
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
4-[3-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]propyl-methylamino]-4-hydroxybutanoic acid
CID 162583295
5-chloro-N-[(2,5-difluorophenyl)methyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 103076653
5-chloro-7-(3-fluoro-4-methylphenoxy)-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 107169190
methyl 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoate
CID 103076311

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 91413704) is 5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C=C(C)CNc1c(CCc2c(F)cc(OCCF)cc2F)c(Cl)nc2ncnn12.
What is the InChIKey of 5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is RTNPTJCEEYFCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N5O/c1-11(2)9-24-18-14(17(20)27-19-25-10-26-28(18)19)4-3-13-15(22)7-12(8-16(13)23)29-6-5-21/h7-8,10,24H,1,3-6,9H2,2H3.
What are the key properties of 5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 425.84 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2-[2,6-difluoro-4-(2-fluoroethoxy)phenyl]ethyl]-N-(2-methylprop-2-enyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 91413704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).