(4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine

C21H18N10 — CID 66979816

IUPAC(4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-n3ccnc3-c3cncnc3)nc2N1C1=CC=C1
InChIInChI=1S/C21H18N10/c1-3-16-20-28-27-13(2)30(20)17-11-25-21(26-19(17)31(16)15-5-4-6-15)29-8-7-24-18(29)14-9-22-12-23-10-14/h4-12,16H,3H2,1-2H3/t16-/m1/s1
InChIKeyVIWWLTUNMPKQAS-MRXNPFEDSA-N
MW410.45 g/mol
LogP2.73
Rot. Bonds4

About (4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine

(4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 66979816) has the molecular formula C21H18N10 and a molecular weight of 410.45 g/mol. Its IUPAC name is (4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name(4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID66979816
Molecular FormulaC21H18N10
Molecular Weight410.45 g/mol
Exact Mass410.17
IUPAC Name(4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCC[C@@H]1c2nnc(C)n2-c2cnc(-n3ccnc3-c3cncnc3)nc2N1C1=CC=C1
InChIInChI=1S/C21H18N10/c1-3-16-20-28-27-13(2)30(20)17-11-25-21(26-19(17)31(16)15-5-4-6-15)29-8-7-24-18(29)14-9-22-12-23-10-14/h4-12,16H,3H2,1-2H3/t16-/m1/s1
InChIKeyVIWWLTUNMPKQAS-MRXNPFEDSA-N
XLogP2.73
TPSA103.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine with MolForge

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Related Compounds

5-cyclopentyl-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979458
4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-5-(1H-pyrazol-5-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67122043
(4R)-5-cyclopentyl-4-ethyl-1-methyl-7-(2-pyridin-3-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499836
4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499320
5-(cyclopropylmethyl)-4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499259
5-cyclopentyl-4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67498738
(4R)-4-ethyl-1-methyl-5-propan-2-yl-7-(2-pyrimidin-2-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979431
(4R)-5-cyclobutyl-4-ethyl-1-methyl-7-(2-pyrimidin-2-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979430
5-(1-cyclopropylethyl)-4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 77245019
tert-butyl N-[4-ethyl-1-methyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]carbamate
CID 67500128
(4R)-5-cyclopentyl-7-(2-cyclopropylimidazol-1-yl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 56959270
4-[1-[(4R)-5-cyclopentyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-2-yl]-1,3-thiazole
CID 66979882

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of (4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 66979816) is (4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for (4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for (4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine is CC[C@@H]1c2nnc(C)n2-c2cnc(-n3ccnc3-c3cncnc3)nc2N1C1=CC=C1.
What is the InChIKey of (4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is VIWWLTUNMPKQAS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18N10/c1-3-16-20-28-27-13(2)30(20)17-11-25-21(26-19(17)31(16)15-5-4-6-15)29-8-7-24-18(29)14-9-22-12-23-10-14/h4-12,16H,3H2,1-2H3/t16-/m1/s1.
What are the key properties of (4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
(4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 410.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(cyclobutadienyl)-4-ethyl-1-methyl-7-(2-pyrimidin-5-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 66979816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).