N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine

C27H34N8O — CID 44814464

IUPACN-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine
SMILESCc1cc(OC2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)ncn1
InChIInChI=1S/C27H34N8O/c1-17-7-8-19(27(3,4)5)14-21(17)31-25-23-24(30-16-34(23)6)32-26(33-25)35-11-9-20(10-12-35)36-22-13-18(2)28-15-29-22/h7-8,13-16,20H,9-12H2,1-6H3,(H,31,32,33)
InChIKeyKILBBASWIGWNGG-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.86
Rot. Bonds5

About N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine

N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine (PubChem CID 44814464) has the molecular formula C27H34N8O and a molecular weight of 486.62 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine
PubChem CID44814464
Molecular FormulaC27H34N8O
Molecular Weight486.62 g/mol
Exact Mass486.29
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine
SMILESCc1cc(OC2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)ncn1
InChIInChI=1S/C27H34N8O/c1-17-7-8-19(27(3,4)5)14-21(17)31-25-23-24(30-16-34(23)6)32-26(33-25)35-11-9-20(10-12-35)36-22-13-18(2)28-15-29-22/h7-8,13-16,20H,9-12H2,1-6H3,(H,31,32,33)
InChIKeyKILBBASWIGWNGG-UHFFFAOYSA-N
XLogP4.86
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine (CID 44814464) is N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine is Cc1cc(OC2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)ncn1.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine?
The InChIKey is KILBBASWIGWNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O/c1-17-7-8-19(27(3,4)5)14-21(17)31-25-23-24(30-16-34(23)6)32-26(33-25)35-11-9-20(10-12-35)36-22-13-18(2)28-15-29-22/h7-8,13-16,20H,9-12H2,1-6H3,(H,31,32,33).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine has a molecular weight of 486.62 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(6-methylpyrimidin-4-yl)oxypiperidin-1-yl]purin-6-amine is sourced from PubChem (CID 44814464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).