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

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Related Compounds

Ksq-4279
CID 150782011
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7-(2,2,2-trifluoroethyl)-7,9-dihydro-8H-purin-8-imine
CID 165135384
3-(1-Cyclopropylpropyl)-2-ethyl-7-(6-methoxy-2-methyl-3-pyridinyl)imidazo[4,5-b]pyridine
CID 10360548
2-Ethyl-7-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]-3-pentan-2-ylimidazo[4,5-b]pyridine
CID 10408193
3-Butan-2-yl-2-ethyl-7-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridine
CID 44330087
3-(1-Cyclopropylpropyl)-2-ethyl-7-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridine
CID 44330088
3-(1-Cyclobutylethyl)-2-ethyl-7-[6-methoxy-2-(trifluoromethyl)-3-pyridinyl]imidazo[4,5-b]pyridine
CID 44330118
9-(Dicyclopropylmethyl)-8-ethyl-6-(6-methoxy-2-methyl-3-pyridinyl)purine
CID 18001367
2-(2,6-difluorophenoxy)-9-ethyl-N-(2-methylphenyl)purin-8-amine
CID 24857372
2-((4-(2-methoxy-4-(trifluoromethyl)phenyl)piperidin-1-yl)methyl)-1-methyl-1H-imidazo[4,5-b]pyridine
CID 25008958
3-(6-ethoxy-3-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 42602630
12-Methoxy-5,7-dimethyl-3-(2-methyl-3-pyridinyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648681

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).