N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine

C29H37N7 — CID 46884706

IUPACN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine
SMILESCCc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1
InChIInChI=1S/C29H37N7/c1-7-21-9-12-23(13-10-21)35-14-16-36(17-15-35)28-32-26-25(34(6)19-30-26)27(33-28)31-24-18-22(29(3,4)5)11-8-20(24)2/h8-13,18-19H,7,14-17H2,1-6H3,(H,31,32,33)
InChIKeyARIXWELBNCHRFX-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.60
Rot. Bonds5

About N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine

N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine (PubChem CID 46884706) has the molecular formula C29H37N7 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine
PubChem CID46884706
Molecular FormulaC29H37N7
Molecular Weight483.66 g/mol
Exact Mass483.31
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine
SMILESCCc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1
InChIInChI=1S/C29H37N7/c1-7-21-9-12-23(13-10-21)35-14-16-36(17-15-35)28-32-26-25(34(6)19-30-26)27(33-28)31-24-18-22(29(3,4)5)11-8-20(24)2/h8-13,18-19H,7,14-17H2,1-6H3,(H,31,32,33)
InChIKeyARIXWELBNCHRFX-UHFFFAOYSA-N
XLogP5.60
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

CID 46220502
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CID 23650961
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CID 53262401
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CID 10297043
CID 10297043
CID 10133248
CID 10133248
CID 52945312
CID 52945312
CID 133081975
CID 133081975
CID 44422489
CID 44422489
CID 46216378
CID 46216378
CID 3257208
CID 3257208
CID 5328387
CID 5328387
CID 5328388
CID 5328388

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine (CID 46884706) is N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine is CCc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)c4c(ncn4C)n3)CC2)cc1.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine?
The InChIKey is ARIXWELBNCHRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7/c1-7-21-9-12-23(13-10-21)35-14-16-36(17-15-35)28-32-26-25(34(6)19-30-26)27(33-28)31-24-18-22(29(3,4)5)11-8-20(24)2/h8-13,18-19H,7,14-17H2,1-6H3,(H,31,32,33).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine has a molecular weight of 483.66 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methylphenyl)-2-[4-(4-ethylphenyl)piperazin-1-yl]-7-methylpurin-6-amine is sourced from PubChem (CID 46884706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).