(3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

C17H25ClN6O3S — CID 176688704

IUPAC(3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCCC1(c2nc(Cl)c3cnc(N[C@@H]4CCN(S(C)(=O)=O)C[C@@H]4O)nn23)CCC1
InChIInChI=1S/C17H25ClN6O3S/c1-3-17(6-4-7-17)15-21-14(18)12-9-19-16(22-24(12)15)20-11-5-8-23(10-13(11)25)28(2,26)27/h9,11,13,25H,3-8,10H2,1-2H3,(H,20,22)/t11-,13+/m1/s1
InChIKeyUTGZXNYFWPMUBC-YPMHNXCESA-N
MW428.95 g/mol
LogP1.42
Rot. Bonds5

About (3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

(3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 176688704) has the molecular formula C17H25ClN6O3S and a molecular weight of 428.95 g/mol. Its IUPAC name is (3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
PubChem CID176688704
Molecular FormulaC17H25ClN6O3S
Molecular Weight428.95 g/mol
Exact Mass428.14
IUPAC Name(3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCCC1(c2nc(Cl)c3cnc(N[C@@H]4CCN(S(C)(=O)=O)C[C@@H]4O)nn23)CCC1
InChIInChI=1S/C17H25ClN6O3S/c1-3-17(6-4-7-17)15-21-14(18)12-9-19-16(22-24(12)15)20-11-5-8-23(10-13(11)25)28(2,26)27/h9,11,13,25H,3-8,10H2,1-2H3,(H,20,22)/t11-,13+/m1/s1
InChIKeyUTGZXNYFWPMUBC-YPMHNXCESA-N
XLogP1.42
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol with MolForge

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Related Compounds

1-[4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]propan-1-one
CID 176688736
(3R,4S)-4-[[5-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 176688696
(3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170062961
(3R,4R)-4-[[5-fluoro-7-(5-fluoro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 169116972
(3R,4R)-4-[[5-fluoro-7-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170060832
(3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 169117547
(3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol
CID 170061736
(3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
CID 169117785
(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-3,4-didehydropyridin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 169117952
(3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170064306
4-[(5-chloro-4-iodo-2-pyridinyl)amino]-1-methylsulfonylpiperidin-3-ol
CID 155600042
(3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
CID 169117138

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of (3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 176688704) is (3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for (3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is CCC1(c2nc(Cl)c3cnc(N[C@@H]4CCN(S(C)(=O)=O)C[C@@H]4O)nn23)CCC1.
What is the InChIKey of (3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is UTGZXNYFWPMUBC-YPMHNXCESA-N. The full InChI is InChI=1S/C17H25ClN6O3S/c1-3-17(6-4-7-17)15-21-14(18)12-9-19-16(22-24(12)15)20-11-5-8-23(10-13(11)25)28(2,26)27/h9,11,13,25H,3-8,10H2,1-2H3,(H,20,22)/t11-,13+/m1/s1.
What are the key properties of (3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
(3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 428.95 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 176688704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).