N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(oxan-4-ylmethyl)piperazin-1-yl]purin-6-amine

C27H39N7O — CID 46884837

IUPACN-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(oxan-4-ylmethyl)piperazin-1-yl]purin-6-amine
SMILESCc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(CC3CCOCC3)CC2)nc2ncn(C)c12
InChIInChI=1S/C27H39N7O/c1-19-6-7-21(27(2,3)4)16-22(19)29-25-23-24(28-18-32(23)5)30-26(31-25)34-12-10-33(11-13-34)17-20-8-14-35-15-9-20/h6-7,16,18,20H,8-15,17H2,1-5H3,(H,29,30,31)
InChIKeyCSTLMMAZJFATDO-UHFFFAOYSA-N
MW477.66 g/mol
LogP4.26
Rot. Bonds5

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

N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(oxan-4-ylmethyl)piperazin-1-yl]purin-6-amine (PubChem CID 46884837) has the molecular formula C27H39N7O and a molecular weight of 477.66 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(oxan-4-ylmethyl)piperazin-1-yl]purin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(oxan-4-ylmethyl)piperazin-1-yl]purin-6-amine
PubChem CID46884837
Molecular FormulaC27H39N7O
Molecular Weight477.66 g/mol
Exact Mass477.32
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(oxan-4-ylmethyl)piperazin-1-yl]purin-6-amine
SMILESCc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(CC3CCOCC3)CC2)nc2ncn(C)c12
InChIInChI=1S/C27H39N7O/c1-19-6-7-21(27(2,3)4)16-22(19)29-25-23-24(28-18-32(23)5)30-26(31-25)34-12-10-33(11-13-34)17-20-8-14-35-15-9-20/h6-7,16,18,20H,8-15,17H2,1-5H3,(H,29,30,31)
InChIKeyCSTLMMAZJFATDO-UHFFFAOYSA-N
XLogP4.26
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 54.26
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-(oxan-4-ylmethyl)piperazin-1-yl]purin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(oxan-4-ylmethyl)piperazin-1-yl]purin-6-amine (CID 46884837) is N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(oxan-4-ylmethyl)piperazin-1-yl]purin-6-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(oxan-4-ylmethyl)piperazin-1-yl]purin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(oxan-4-ylmethyl)piperazin-1-yl]purin-6-amine is Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCN(CC3CCOCC3)CC2)nc2ncn(C)c12.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(oxan-4-ylmethyl)piperazin-1-yl]purin-6-amine?
The InChIKey is CSTLMMAZJFATDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O/c1-19-6-7-21(27(2,3)4)16-22(19)29-25-23-24(28-18-32(23)5)30-26(31-25)34-12-10-33(11-13-34)17-20-8-14-35-15-9-20/h6-7,16,18,20H,8-15,17H2,1-5H3,(H,29,30,31).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(oxan-4-ylmethyl)piperazin-1-yl]purin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-7-methyl-2-[4-(oxan-4-ylmethyl)piperazin-1-yl]purin-6-amine has a molecular weight of 477.66 g/mol, XLogP of 4.26, 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-(oxan-4-ylmethyl)piperazin-1-yl]purin-6-amine is sourced from PubChem (CID 46884837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).