2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine

C25H21F3N8O — CID 151504160

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2ncn(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C25H21F3N8O/c1-35-11-18(25(26,27)28)33-22(35)16-5-3-14(4-6-16)10-36-13-32-17-9-29-21(34-23(17)36)19-20(15-7-8-15)30-12-31-24(19)37-2/h3-6,9,11-13,15H,7-8,10H2,1-2H3
InChIKeyPRBHPBIFZYCGLP-UHFFFAOYSA-N
MW506.49 g/mol
LogP4.64
Rot. Bonds6

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine (PubChem CID 151504160) has the molecular formula C25H21F3N8O and a molecular weight of 506.49 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
PubChem CID151504160
Molecular FormulaC25H21F3N8O
Molecular Weight506.49 g/mol
Exact Mass506.18
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2ncn(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C25H21F3N8O/c1-35-11-18(25(26,27)28)33-22(35)16-5-3-14(4-6-16)10-36-13-32-17-9-29-21(34-23(17)36)19-20(15-7-8-15)30-12-31-24(19)37-2/h3-6,9,11-13,15H,7-8,10H2,1-2H3
InChIKeyPRBHPBIFZYCGLP-UHFFFAOYSA-N
XLogP4.64
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine 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-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine (CID 151504160) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine is COc1ncnc(C2CC2)c1-c1ncc2ncn(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
The InChIKey is PRBHPBIFZYCGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O/c1-35-11-18(25(26,27)28)33-22(35)16-5-3-14(4-6-16)10-36-13-32-17-9-29-21(34-23(17)36)19-20(15-7-8-15)30-12-31-24(19)37-2/h3-6,9,11-13,15H,7-8,10H2,1-2H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine has a molecular weight of 506.49 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine is sourced from PubChem (CID 151504160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).