trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol

C27H25FN6O2 — CID 166562842

IUPACtrans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol
SMILESOC(N[C@H]1CCC[C@@H]1O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIInChI=1S/C27H25FN6O2/c28-21-13-18(7-8-20(21)26(36)32-23-4-1-5-25(23)35)24-15-31-27-30-14-19(34(27)33-24)12-16-6-9-22-17(11-16)3-2-10-29-22/h2-3,6-11,13-15,23,25-26,32,35-36H,1,4-5,12H2/t23-,25-,26?/m0/s1
InChIKeyGFMLHWIZVYMHHL-BRVRNLPISA-N
MW484.54 g/mol
LogP3.56
Rot. Bonds6

About trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol

trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol (PubChem CID 166562842) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol
PubChem CID166562842
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Nametrans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol
SMILESOC(N[C@H]1CCC[C@@H]1O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIInChI=1S/C27H25FN6O2/c28-21-13-18(7-8-20(21)26(36)32-23-4-1-5-25(23)35)24-15-31-27-30-14-19(34(27)33-24)12-16-6-9-22-17(11-16)3-2-10-29-22/h2-3,6-11,13-15,23,25-26,32,35-36H,1,4-5,12H2/t23-,25-,26?/m0/s1
InChIKeyGFMLHWIZVYMHHL-BRVRNLPISA-N
XLogP3.56
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 59420964
N-cyclopropyl-2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 59420970
2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid;dihydrochloride
CID 67027449
6-[[2-(3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline
CID 141215044
2-fluoro-N-propyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 134566434
2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 59420921
2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid
CID 77243604
2-fluoro-N'-(pyridin-2-ylmethyl)-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzenecarboximidamide
CID 135247078
6-[[2-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline
CID 67224038
2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide
CID 166940190
1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane
CID 160780527
6-[[2-[3-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline-3-carboxylic acid
CID 172509870

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol (CID 166562842) is trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol is OC(N[C@H]1CCC[C@@H]1O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F.
What is the InChIKey of trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol?
The InChIKey is GFMLHWIZVYMHHL-BRVRNLPISA-N. The full InChI is InChI=1S/C27H25FN6O2/c28-21-13-18(7-8-20(21)26(36)32-23-4-1-5-25(23)35)24-15-31-27-30-14-19(34(27)33-24)12-16-6-9-22-17(11-16)3-2-10-29-22/h2-3,6-11,13-15,23,25-26,32,35-36H,1,4-5,12H2/t23-,25-,26?/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol?
trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol has a molecular weight of 484.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol is sourced from PubChem (CID 166562842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).