6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

C34H32BCl2F6IN8O2 — CID 161102988

IUPAC6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C(F)(F)F)cc2)OC1(C)C.CCn1c(-c2ccc(C(F)(F)F)cc2)nc2c(Cl)ncnc21.CCn1c(I)nc2c(Cl)ncnc21
InChIInChI=1S/C14H10ClF3N4.C13H16BF3O2.C7H6ClIN4/c1-2-22-12(21-10-11(15)19-7-20-13(10)22)8-3-5-9(6-4-8)14(16,17)18;1-11(2)12(3,4)19-14(18-11)10-7-5-9(6-8-10)13(15,16)17;1-2-13-6-4(12-7(13)9)5(8)10-3-11-6/h3-7H,2H2,1H3;5-8H,1-4H3;3H,2H2,1H3
InChIKeyUIRFGWMTMYSWEY-UHFFFAOYSA-N
MW907.29 g/mol
LogP9.29
Rot. Bonds4

About 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 161102988) has the molecular formula C34H32BCl2F6IN8O2 and a molecular weight of 907.29 g/mol. Its IUPAC name is 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID161102988
Molecular FormulaC34H32BCl2F6IN8O2
Molecular Weight907.29 g/mol
Exact Mass906.11
IUPAC Name6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C(F)(F)F)cc2)OC1(C)C.CCn1c(-c2ccc(C(F)(F)F)cc2)nc2c(Cl)ncnc21.CCn1c(I)nc2c(Cl)ncnc21
InChIInChI=1S/C14H10ClF3N4.C13H16BF3O2.C7H6ClIN4/c1-2-22-12(21-10-11(15)19-7-20-13(10)22)8-3-5-9(6-4-8)14(16,17)18;1-11(2)12(3,4)19-14(18-11)10-7-5-9(6-8-10)13(15,16)17;1-2-13-6-4(12-7(13)9)5(8)10-3-11-6/h3-7H,2H2,1H3;5-8H,1-4H3;3H,2H2,1H3
InChIKeyUIRFGWMTMYSWEY-UHFFFAOYSA-N
XLogP9.29
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.29
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,6-Dichloro-9-[[4-[(2,6-dichloropurin-9-yl)methyl]phenyl]methyl]purine
CID 16126563
6-Chloro-9-[[4-[4-[(6-chloropurin-9-yl)methyl]phenyl]phenyl]methyl]purine
CID 16126564
6-Chloro-9-[[4-[(6-chloropurin-9-yl)methyl]phenyl]methyl]purine
CID 16126567
2,6-Dichloro-9-[[4-[4-[(2,6-dichloropurin-9-yl)methyl]phenyl]phenyl]methyl]purine
CID 16126625
(4-((6-Chloro-9H-purin-9-yl)methyl)phenyl)boronic acid pinacol ester
CID 75175998
6-Chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;ethane;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 158769343
potassium;2-chloro-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2,6-dichloro-9-propan-2-ylpurine;2-methylpropan-2-olate;phenylboronic acid;2-phenyl-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine;2-(trifluoromethyl)pyridin-4-amine
CID 164955043
6-Chloro-8-[6-chloro-9-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine
CID 46914411
6-Chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine
CID 46914412
CID 158339938
CID 158339938
2-Tert-butyl-9-[(4-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine;2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
CID 158436815
2-chloro-9-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]-8H-purin-6-amine;2-chloro-9-ethyl-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-ium-6-amine
CID 161619629

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (CID 161102988) is 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C(F)(F)F)cc2)OC1(C)C.CCn1c(-c2ccc(C(F)(F)F)cc2)nc2c(Cl)ncnc21.CCn1c(I)nc2c(Cl)ncnc21.
What is the InChIKey of 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is UIRFGWMTMYSWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4.C13H16BF3O2.C7H6ClIN4/c1-2-22-12(21-10-11(15)19-7-20-13(10)22)8-3-5-9(6-4-8)14(16,17)18;1-11(2)12(3,4)19-14(18-11)10-7-5-9(6-8-10)13(15,16)17;1-2-13-6-4(12-7(13)9)5(8)10-3-11-6/h3-7H,2H2,1H3;5-8H,1-4H3;3H,2H2,1H3.
What are the key properties of 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 907.29 g/mol, XLogP of 9.29, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-ethyl-8-iodopurine;6-chloro-9-ethyl-8-[4-(trifluoromethyl)phenyl]purine;4,4,5,5-tetramethyl-2-[4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 161102988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).