8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine

C21H22ClF3N6 — CID 137062195

IUPAC8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine
SMILESCc1nc(C2=C(C(F)(F)F)C=CCC2)nc2nc(-c3c(Cl)c(C(C)(C)C)nn3C)[nH]c12
InChIInChI=1S/C21H22ClF3N6/c1-10-14-18(28-17(26-10)11-8-6-7-9-12(11)21(23,24)25)29-19(27-14)15-13(22)16(20(2,3)4)30-31(15)5/h7,9H,6,8H2,1-5H3,(H,26,27,28,29)
InChIKeyLIEONIBOTINGLP-UHFFFAOYSA-N
MW450.90 g/mol
LogP5.68
Rot. Bonds2

About 8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine

8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine (PubChem CID 137062195) has the molecular formula C21H22ClF3N6 and a molecular weight of 450.90 g/mol. Its IUPAC name is 8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine.

Molecular Properties

Compound Name8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine
PubChem CID137062195
Molecular FormulaC21H22ClF3N6
Molecular Weight450.90 g/mol
Exact Mass450.15
IUPAC Name8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine
SMILESCc1nc(C2=C(C(F)(F)F)C=CCC2)nc2nc(-c3c(Cl)c(C(C)(C)C)nn3C)[nH]c12
InChIInChI=1S/C21H22ClF3N6/c1-10-14-18(28-17(26-10)11-8-6-7-9-12(11)21(23,24)25)29-19(27-14)15-13(22)16(20(2,3)4)30-31(15)5/h7,9H,6,8H2,1-5H3,(H,26,27,28,29)
InChIKeyLIEONIBOTINGLP-UHFFFAOYSA-N
XLogP5.68
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine?
The IUPAC name of 8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine (CID 137062195) is 8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine.
What is the SMILES notation for 8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine?
The canonical SMILES for 8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine is Cc1nc(C2=C(C(F)(F)F)C=CCC2)nc2nc(-c3c(Cl)c(C(C)(C)C)nn3C)[nH]c12.
What is the InChIKey of 8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine?
The InChIKey is LIEONIBOTINGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N6/c1-10-14-18(28-17(26-10)11-8-6-7-9-12(11)21(23,24)25)29-19(27-14)15-13(22)16(20(2,3)4)30-31(15)5/h7,9H,6,8H2,1-5H3,(H,26,27,28,29).
What are the key properties of 8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine?
8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine has a molecular weight of 450.90 g/mol, XLogP of 5.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-tert-butyl-4-chloro-2-methylpyrazol-3-yl)-6-methyl-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-7H-purine is sourced from PubChem (CID 137062195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).