(7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole

C32H33F3N8O — CID 123610974

IUPAC(7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(C)cc3)nc2N1C(C)C.FC(F)(F)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C22H26N6O.C10H7F3N2/c1-6-17-21(29)26(5)18-13-24-22(25-20(18)28(17)14(2)3)27-12-11-23-19(27)16-9-7-15(4)8-10-16;11-10(12,13)8-3-1-7(2-4-8)9-14-5-6-15-9/h7-14,17H,6H2,1-5H3;1-6H,(H,14,15)/t17-;/m1./s1
InChIKeyGRQPNGDAPURZPU-UNTBIKODSA-N
MW602.67 g/mol
LogP6.70
Rot. Bonds5

About (7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole

(7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole (PubChem CID 123610974) has the molecular formula C32H33F3N8O and a molecular weight of 602.67 g/mol. Its IUPAC name is (7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole.

Molecular Properties

Compound Name(7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole
PubChem CID123610974
Molecular FormulaC32H33F3N8O
Molecular Weight602.67 g/mol
Exact Mass602.27
IUPAC Name(7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(C)cc3)nc2N1C(C)C.FC(F)(F)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C22H26N6O.C10H7F3N2/c1-6-17-21(29)26(5)18-13-24-22(25-20(18)28(17)14(2)3)27-12-11-23-19(27)16-9-7-15(4)8-10-16;11-10(12,13)8-3-1-7(2-4-8)9-14-5-6-15-9/h7-14,17H,6H2,1-5H3;1-6H,(H,14,15)/t17-;/m1./s1
InChIKeyGRQPNGDAPURZPU-UNTBIKODSA-N
XLogP6.70
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7r)-8-Cyclopentyl-7-Ethyl-5-Methyl-2-(2-Phenyl-1h-Imidazol-1-Yl)-7,8-Dihydropteridin-6(5h)-One
CID 58405631
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 124114481
1-[2-(1H-imidazol-1-yl)-4-pyrimidinyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-2-piperidineacetamide
CID 16116294
(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one
CID 53261787
(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1-methylpyrazol-3-yl)-7H-pteridin-6-one
CID 53261846
(R)-7-ethyl-8-isopropyl-5-methyl-2-(2-phenyl-1H-imidazol-1-yl)-7,8-dihydropteridin-6(5H)-one
CID 58405292
(7R)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
CID 58405323
7-ethyl-8-(4-fluorophenyl)-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-7H-pteridin-6-one
CID 58405571
(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-4-yl)-7H-pteridin-6-one
CID 58405673
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1H-pyrazol-5-yl)-7H-pteridin-6-one
CID 58405732
(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(3,3,3-trifluoropropyl)-7H-pteridin-6-one
CID 58405817

Frequently Asked Questions

What is the IUPAC name of (7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole?
The IUPAC name of (7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole (CID 123610974) is (7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole.
What is the SMILES notation for (7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole?
The canonical SMILES for (7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole is CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(C)cc3)nc2N1C(C)C.FC(F)(F)c1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of (7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole?
The InChIKey is GRQPNGDAPURZPU-UNTBIKODSA-N. The full InChI is InChI=1S/C22H26N6O.C10H7F3N2/c1-6-17-21(29)26(5)18-13-24-22(25-20(18)28(17)14(2)3)27-12-11-23-19(27)16-9-7-15(4)8-10-16;11-10(12,13)8-3-1-7(2-4-8)9-14-5-6-15-9/h7-14,17H,6H2,1-5H3;1-6H,(H,14,15)/t17-;/m1./s1.
What are the key properties of (7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole?
(7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole has a molecular weight of 602.67 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one;2-[4-(trifluoromethyl)phenyl]-1H-imidazole is sourced from PubChem (CID 123610974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).