2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

C25H23F3N8O — CID 129139940

IUPAC2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCCN(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C25H23F3N8O/c1-4-34(2)22-17(6-5-11-29-22)20-30-12-18-23(33-20)36(24(37)31-18)13-15-7-9-16(10-8-15)21-32-19(14-35(21)3)25(26,27)28/h5-12,14H,4,13H2,1-3H3,(H,31,37)
InChIKeyWRRGGCBUWMJWRN-UHFFFAOYSA-N
MW508.51 g/mol
LogP4.11
Rot. Bonds6

About 2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139940) has the molecular formula C25H23F3N8O and a molecular weight of 508.51 g/mol. Its IUPAC name is 2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129139940
Molecular FormulaC25H23F3N8O
Molecular Weight508.51 g/mol
Exact Mass508.19
IUPAC Name2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCCN(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C25H23F3N8O/c1-4-34(2)22-17(6-5-11-29-22)20-30-12-18-23(33-20)36(24(37)31-18)13-15-7-9-16(10-8-15)21-32-19(14-35(21)3)25(26,27)28/h5-12,14H,4,13H2,1-3H3,(H,31,37)
InChIKeyWRRGGCBUWMJWRN-UHFFFAOYSA-N
XLogP4.11
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139940) is 2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is CCN(C)c1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is WRRGGCBUWMJWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O/c1-4-34(2)22-17(6-5-11-29-22)20-30-12-18-23(33-20)36(24(37)31-18)13-15-7-9-16(10-8-15)21-32-19(14-35(21)3)25(26,27)28/h5-12,14H,4,13H2,1-3H3,(H,31,37).
What are the key properties of 2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 508.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(methyl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).