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

C17H16ClF5N6O — CID 11224740

IUPAC6-[4-(3-aminopropoxy)-2,6-difluorophenyl]-5-chloro-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)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C17H16ClF5N6O/c1-8(17(21,22)23)27-15-13(14(18)28-16-25-7-26-29(15)16)12-10(19)5-9(6-11(12)20)30-4-2-3-24/h5-8,27H,2-4,24H2,1H3/t8-/m0/s1
InChIKeyLZZPXHJWPSSTMF-QMMMGPOBSA-N
MW450.80 g/mol
LogP3.81
Rot. Bonds7

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

6-[4-(3-aminopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 11224740) has the molecular formula C17H16ClF5N6O and a molecular weight of 450.80 g/mol. Its IUPAC name is 6-[4-(3-aminopropoxy)-2,6-difluorophenyl]-5-chloro-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)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID11224740
Molecular FormulaC17H16ClF5N6O
Molecular Weight450.80 g/mol
Exact Mass450.10
IUPAC Name6-[4-(3-aminopropoxy)-2,6-difluorophenyl]-5-chloro-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)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C17H16ClF5N6O/c1-8(17(21,22)23)27-15-13(14(18)28-16-25-7-26-29(15)16)12-10(19)5-9(6-11(12)20)30-4-2-3-24/h5-8,27H,2-4,24H2,1H3/t8-/m0/s1
InChIKeyLZZPXHJWPSSTMF-QMMMGPOBSA-N
XLogP3.81
TPSA90.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.80
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[4-(3-aminopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

Cevipabulin
CID 11488110
Pyrazolo[1,5-a]-1,3,5-triazine, 12-35
CID 42618197
5-chloro-6-[2,6-difluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 11156635
5-chloro-6-[2,6-difluoro-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 11168373
4-Chloro-5-{4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl}-6-[(2,2,2-trifluoroethyl)amino]pyrimidin-2-yl(methyl)cyanamide
CID 11202410
[4-chloro-5-[4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl]-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-2-yl]-methylcyanamide
CID 11202695
6-Chloro-5-{4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl}-2-(1H-imidazol-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 11225598
6-[4-[3-(azetidin-1-yl)propoxy]-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 11225599
5-chloro-6-[3-[4-(dimethylamino)butoxy]-2,6-difluorophenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 11237228
4-[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]butan-1-ol
CID 11259853
5-bromo-6-{4-[3-(dimethylamino)propoxy]-2,6-difluorophenyl}-N-[(1S)-2,2,2-trifluoro-1-methylethyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 11260966
5-chloro-6-[3-[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 11271555

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-aminopropoxy)-2,6-difluorophenyl]-5-chloro-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)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 11224740) is 6-[4-(3-aminopropoxy)-2,6-difluorophenyl]-5-chloro-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)-2,6-difluorophenyl]-5-chloro-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)-2,6-difluorophenyl]-5-chloro-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)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 6-[4-(3-aminopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LZZPXHJWPSSTMF-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H16ClF5N6O/c1-8(17(21,22)23)27-15-13(14(18)28-16-25-7-26-29(15)16)12-10(19)5-9(6-11(12)20)30-4-2-3-24/h5-8,27H,2-4,24H2,1H3/t8-/m0/s1.
What are the key properties of 6-[4-(3-aminopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
6-[4-(3-aminopropoxy)-2,6-difluorophenyl]-5-chloro-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 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-aminopropoxy)-2,6-difluorophenyl]-5-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 11224740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).