6-[4-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H23ClF4N6O — CID 144592550

IUPAC6-[4-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC=CCN(c1c(-c2c(C)cc(OCCCN)cc2F)c(Cl)nc2ncnn12)[C@@H](C)C(F)(F)F
InChIInChI=1S/C21H23ClF4N6O/c1-4-7-31(13(3)21(24,25)26)19-17(18(22)30-20-28-11-29-32(19)20)16-12(2)9-14(10-15(16)23)33-8-5-6-27/h4,9-11,13H,1,5-8,27H2,2-3H3/t13-/m0/s1
InChIKeyVLOQXFSVPNHJMZ-ZDUSSCGKSA-N
MW486.90 g/mol
LogP4.56
Rot. Bonds9

About 6-[4-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

6-[4-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 144592550) has the molecular formula C21H23ClF4N6O and a molecular weight of 486.90 g/mol. Its IUPAC name is 6-[4-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-[4-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID144592550
Molecular FormulaC21H23ClF4N6O
Molecular Weight486.90 g/mol
Exact Mass486.16
IUPAC Name6-[4-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC=CCN(c1c(-c2c(C)cc(OCCCN)cc2F)c(Cl)nc2ncnn12)[C@@H](C)C(F)(F)F
InChIInChI=1S/C21H23ClF4N6O/c1-4-7-31(13(3)21(24,25)26)19-17(18(22)30-20-28-11-29-32(19)20)16-12(2)9-14(10-15(16)23)33-8-5-6-27/h4,9-11,13H,1,5-8,27H2,2-3H3/t13-/m0/s1
InChIKeyVLOQXFSVPNHJMZ-ZDUSSCGKSA-N
XLogP4.56
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.90
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-6-[2-fluoro-6-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 130450539
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
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
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
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
3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propan-1-ol
CID 11476094
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
3-[4-(5-chloro-7-cycloheptyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-3,5-difluorophenoxy]propyl-methylcarbamic acid
CID 87677622
1-[5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-propylhydrazine
CID 58819889
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
5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 56977470
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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-[4-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 144592550) is 6-[4-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-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-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-[4-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C=CCN(c1c(-c2c(C)cc(OCCCN)cc2F)c(Cl)nc2ncnn12)[C@@H](C)C(F)(F)F.
What is the InChIKey of 6-[4-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VLOQXFSVPNHJMZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23ClF4N6O/c1-4-7-31(13(3)21(24,25)26)19-17(18(22)30-20-28-11-29-32(19)20)16-12(2)9-14(10-15(16)23)33-8-5-6-27/h4,9-11,13H,1,5-8,27H2,2-3H3/t13-/m0/s1.
What are the key properties of 6-[4-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
6-[4-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 486.90 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-aminopropoxy)-2-fluoro-6-methylphenyl]-5-chloro-N-prop-2-enyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 144592550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).