6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine

C28H37N7 — CID 58464299

IUPAC6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine
SMILESCc1ccc(C(C)(C)C)cc1Cc1nc(N2CCC(CCn3cccn3)CC2)nc2ncn(C)c12
InChIInChI=1S/C28H37N7/c1-20-7-8-23(28(2,3)4)17-22(20)18-24-25-26(29-19-33(25)5)32-27(31-24)34-14-9-21(10-15-34)11-16-35-13-6-12-30-35/h6-8,12-13,17,19,21H,9-11,14-16,18H2,1-5H3
InChIKeyYNJORXDJJUEKNK-UHFFFAOYSA-N
MW471.65 g/mol
LogP5.06
Rot. Bonds6

About 6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine

6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine (PubChem CID 58464299) has the molecular formula C28H37N7 and a molecular weight of 471.65 g/mol. Its IUPAC name is 6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine.

Molecular Properties

Compound Name6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine
PubChem CID58464299
Molecular FormulaC28H37N7
Molecular Weight471.65 g/mol
Exact Mass471.31
IUPAC Name6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine
SMILESCc1ccc(C(C)(C)C)cc1Cc1nc(N2CCC(CCn3cccn3)CC2)nc2ncn(C)c12
InChIInChI=1S/C28H37N7/c1-20-7-8-23(28(2,3)4)17-22(20)18-24-25-26(29-19-33(25)5)32-27(31-24)34-14-9-21(10-15-34)11-16-35-13-6-12-30-35/h6-8,12-13,17,19,21H,9-11,14-16,18H2,1-5H3
InChIKeyYNJORXDJJUEKNK-UHFFFAOYSA-N
XLogP5.06
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine?
The IUPAC name of 6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine (CID 58464299) is 6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine.
What is the SMILES notation for 6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine?
The canonical SMILES for 6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine is Cc1ccc(C(C)(C)C)cc1Cc1nc(N2CCC(CCn3cccn3)CC2)nc2ncn(C)c12.
What is the InChIKey of 6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine?
The InChIKey is YNJORXDJJUEKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7/c1-20-7-8-23(28(2,3)4)17-22(20)18-24-25-26(29-19-33(25)5)32-27(31-24)34-14-9-21(10-15-34)11-16-35-13-6-12-30-35/h6-8,12-13,17,19,21H,9-11,14-16,18H2,1-5H3.
What are the key properties of 6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine?
6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine has a molecular weight of 471.65 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methyl-2-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]purine is sourced from PubChem (CID 58464299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).