(4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine

C22H22N8O — CID 66979484

IUPAC(4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3ccnc3-c3ccccc3)nc2N1C1CCOC1
InChIInChI=1S/C22H22N8O/c1-2-17-21-27-25-14-29(21)18-12-24-22(26-20(18)30(17)16-8-11-31-13-16)28-10-9-23-19(28)15-6-4-3-5-7-15/h3-7,9-10,12,14,16-17H,2,8,11,13H2,1H3/t16?,17-/m1/s1
InChIKeyKMPCIRSTGSFXHR-ZYMOGRSISA-N
MW414.47 g/mol
LogP2.97
Rot. Bonds4

About (4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine

(4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 66979484) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is (4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID66979484
Molecular FormulaC22H22N8O
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC Name(4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3ccnc3-c3ccccc3)nc2N1C1CCOC1
InChIInChI=1S/C22H22N8O/c1-2-17-21-27-25-14-29(21)18-12-24-22(26-20(18)30(17)16-8-11-31-13-16)28-10-9-23-19(28)15-6-4-3-5-7-15/h3-7,9-10,12,14,16-17H,2,8,11,13H2,1H3/t16?,17-/m1/s1
InChIKeyKMPCIRSTGSFXHR-ZYMOGRSISA-N
XLogP2.97
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 66979484) is (4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nncn2-c2cnc(-n3ccnc3-c3ccccc3)nc2N1C1CCOC1.
What is the InChIKey of (4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is KMPCIRSTGSFXHR-ZYMOGRSISA-N. The full InChI is InChI=1S/C22H22N8O/c1-2-17-21-27-25-14-29(21)18-12-24-22(26-20(18)30(17)16-8-11-31-13-16)28-10-9-23-19(28)15-6-4-3-5-7-15/h3-7,9-10,12,14,16-17H,2,8,11,13H2,1H3/t16?,17-/m1/s1.
What are the key properties of (4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 414.47 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethyl-5-(oxolan-3-yl)-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 66979484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).