8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine

C29H27F3N8O — CID 149286296

IUPAC8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2nc(C3CCC3)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)c2n1
InChIInChI=1S/C29H27F3N8O/c1-16-12-22(29(30,31)32)38-40(16)20-10-6-17(7-11-20)14-39-26(19-4-3-5-19)36-21-13-33-25(37-27(21)39)23-24(18-8-9-18)34-15-35-28(23)41-2/h6-7,10-13,15,18-19H,3-5,8-9,14H2,1-2H3
InChIKeyXTYNRIBNOJZXHU-UHFFFAOYSA-N
MW560.58 g/mol
LogP6.00
Rot. Bonds7

About 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine

8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine (PubChem CID 149286296) has the molecular formula C29H27F3N8O and a molecular weight of 560.58 g/mol. Its IUPAC name is 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine.

Molecular Properties

Compound Name8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
PubChem CID149286296
Molecular FormulaC29H27F3N8O
Molecular Weight560.58 g/mol
Exact Mass560.23
IUPAC Name8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2nc(C3CCC3)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)c2n1
InChIInChI=1S/C29H27F3N8O/c1-16-12-22(29(30,31)32)38-40(16)20-10-6-17(7-11-20)14-39-26(19-4-3-5-19)36-21-13-33-25(37-27(21)39)23-24(18-8-9-18)34-15-35-28(23)41-2/h6-7,10-13,15,18-19H,3-5,8-9,14H2,1-2H3
InChIKeyXTYNRIBNOJZXHU-UHFFFAOYSA-N
XLogP6.00
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
The IUPAC name of 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine (CID 149286296) is 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine.
What is the SMILES notation for 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
The canonical SMILES for 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine is COc1ncnc(C2CC2)c1-c1ncc2nc(C3CCC3)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)c2n1.
What is the InChIKey of 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
The InChIKey is XTYNRIBNOJZXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O/c1-16-12-22(29(30,31)32)38-40(16)20-10-6-17(7-11-20)14-39-26(19-4-3-5-19)36-21-13-33-25(37-27(21)39)23-24(18-8-9-18)34-15-35-28(23)41-2/h6-7,10-13,15,18-19H,3-5,8-9,14H2,1-2H3.
What are the key properties of 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine?
8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine has a molecular weight of 560.58 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purine is sourced from PubChem (CID 149286296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).