2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine

C31H27F3N8O2 — CID 171781710

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2nc(-c3ccco3)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIInChI=1S/C31H27F3N8O2/c1-17(2)41-15-23(31(32,33)34)39-27(41)20-8-6-18(7-9-20)14-42-28-21(38-29(42)22-5-4-12-44-22)13-35-26(40-28)24-25(19-10-11-19)36-16-37-30(24)43-3/h4-9,12-13,15-17,19H,10-11,14H2,1-3H3
InChIKeyGAACPIZSZSFLPT-UHFFFAOYSA-N
MW600.61 g/mol
LogP6.94
Rot. Bonds8

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine (PubChem CID 171781710) has the molecular formula C31H27F3N8O2 and a molecular weight of 600.61 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
PubChem CID171781710
Molecular FormulaC31H27F3N8O2
Molecular Weight600.61 g/mol
Exact Mass600.22
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2nc(-c3ccco3)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIInChI=1S/C31H27F3N8O2/c1-17(2)41-15-23(31(32,33)34)39-27(41)20-8-6-18(7-9-20)14-42-28-21(38-29(42)22-5-4-12-44-22)13-35-26(40-28)24-25(19-10-11-19)36-16-37-30(24)43-3/h4-9,12-13,15-17,19H,10-11,14H2,1-3H3
InChIKeyGAACPIZSZSFLPT-UHFFFAOYSA-N
XLogP6.94
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-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)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine (CID 171781710) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine is COc1ncnc(C2CC2)c1-c1ncc2nc(-c3ccco3)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
The InChIKey is GAACPIZSZSFLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N8O2/c1-17(2)41-15-23(31(32,33)34)39-27(41)20-8-6-18(7-9-20)14-42-28-21(38-29(42)22-5-4-12-44-22)13-35-26(40-28)24-25(19-10-11-19)36-16-37-30(24)43-3/h4-9,12-13,15-17,19H,10-11,14H2,1-3H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine has a molecular weight of 600.61 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine is sourced from PubChem (CID 171781710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).