N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine

C27H33N7O — CID 46884793

IUPACN-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine
SMILESCc1ccc(C(C)(C)C)cc1Nc1nc(N2CCC(Oc3ccncc3)CC2)nc2ncn(C)c12
InChIInChI=1S/C27H33N7O/c1-18-6-7-19(27(2,3)4)16-22(18)30-25-23-24(29-17-33(23)5)31-26(32-25)34-14-10-21(11-15-34)35-20-8-12-28-13-9-20/h6-9,12-13,16-17,21H,10-11,14-15H2,1-5H3,(H,30,31,32)
InChIKeyVHOLPMHUOZLFLQ-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.16
Rot. Bonds5

About N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine

N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine (PubChem CID 46884793) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine
PubChem CID46884793
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine
SMILESCc1ccc(C(C)(C)C)cc1Nc1nc(N2CCC(Oc3ccncc3)CC2)nc2ncn(C)c12
InChIInChI=1S/C27H33N7O/c1-18-6-7-19(27(2,3)4)16-22(18)30-25-23-24(29-17-33(23)5)31-26(32-25)34-14-10-21(11-15-34)35-20-8-12-28-13-9-20/h6-9,12-13,16-17,21H,10-11,14-15H2,1-5H3,(H,30,31,32)
InChIKeyVHOLPMHUOZLFLQ-UHFFFAOYSA-N
XLogP5.16
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine (CID 46884793) is N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine is Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCC(Oc3ccncc3)CC2)nc2ncn(C)c12.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine?
The InChIKey is VHOLPMHUOZLFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-18-6-7-19(27(2,3)4)16-22(18)30-25-23-24(29-17-33(23)5)31-26(32-25)34-14-10-21(11-15-34)35-20-8-12-28-13-9-20/h6-9,12-13,16-17,21H,10-11,14-15H2,1-5H3,(H,30,31,32).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine has a molecular weight of 471.61 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-(4-pyridin-4-yloxypiperidin-1-yl)purin-6-amine is sourced from PubChem (CID 46884793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).