(4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine

C23H22ClFN8O — CID 123619534

IUPAC(4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2c(C)nc(-n3ccnc3-c3ccc(F)c(Cl)c3)nc2N1C1CCOC1
InChIInChI=1S/C23H22ClFN8O/c1-3-18-21-30-27-12-32(21)19-13(2)28-23(29-22(19)33(18)15-6-9-34-11-15)31-8-7-26-20(31)14-4-5-17(25)16(24)10-14/h4-5,7-8,10,12,15,18H,3,6,9,11H2,1-2H3/t15?,18-/m1/s1
InChIKeyPWYMOGDZWYALJD-KPMSDPLLSA-N
MW480.94 g/mol
LogP4.07
Rot. Bonds4

About (4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine

(4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 123619534) has the molecular formula C23H22ClFN8O and a molecular weight of 480.94 g/mol. Its IUPAC name is (4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID123619534
Molecular FormulaC23H22ClFN8O
Molecular Weight480.94 g/mol
Exact Mass480.16
IUPAC Name(4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2c(C)nc(-n3ccnc3-c3ccc(F)c(Cl)c3)nc2N1C1CCOC1
InChIInChI=1S/C23H22ClFN8O/c1-3-18-21-30-27-12-32(21)19-13(2)28-23(29-22(19)33(18)15-6-9-34-11-15)31-8-7-26-20(31)14-4-5-17(25)16(24)10-14/h4-5,7-8,10,12,15,18H,3,6,9,11H2,1-2H3/t15?,18-/m1/s1
InChIKeyPWYMOGDZWYALJD-KPMSDPLLSA-N
XLogP4.07
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.94
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine with MolForge

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Related Compounds

(4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979484
(4R)-7-chloro-4-ethyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87423187
(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979300
5-(3,3-difluorocyclobutyl)-4-ethyl-7-[2-(3-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979303
(4R)-5-cyclopentyl-4-ethyl-7-(2-pyridin-4-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979410
(4R)-5-cyclopentyl-4-ethyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499387
5-cyclobutyl-7-[2-(2,4-difluorophenyl)imidazol-1-yl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979640
(4R)-5-cyclopentyl-4-ethyl-9-methyl-7-pyridin-4-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 123145572
(4R)-5-cyclobutyl-4-ethyl-7-[2-(2-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 56958990
(4R)-5-cyclobutyl-4-ethyl-7-[2-[3-fluoro-5-(trifluoromethyl)phenyl]imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499208
5-cyclobutyl-4-ethyl-7-[2-[3-fluoro-5-(trifluoromethyl)phenyl]imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499213
5-(cyclopropylmethyl)-4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979445

Frequently Asked Questions

What is the IUPAC name of (4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 123619534) is (4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nncn2-c2c(C)nc(-n3ccnc3-c3ccc(F)c(Cl)c3)nc2N1C1CCOC1.
What is the InChIKey of (4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is PWYMOGDZWYALJD-KPMSDPLLSA-N. The full InChI is InChI=1S/C23H22ClFN8O/c1-3-18-21-30-27-12-32(21)19-13(2)28-23(29-22(19)33(18)15-6-9-34-11-15)31-8-7-26-20(31)14-4-5-17(25)16(24)10-14/h4-5,7-8,10,12,15,18H,3,6,9,11H2,1-2H3/t15?,18-/m1/s1.
What are the key properties of (4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 480.94 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-[2-(3-chloro-4-fluorophenyl)imidazol-1-yl]-4-ethyl-9-methyl-5-(oxolan-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 123619534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).