N-(5-tert-butyl-2-methylphenyl)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine

C29H40N8 — CID 67439465

IUPACN-(5-tert-butyl-2-methylphenyl)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine
SMILESCCc1nccn1CCC1CCN(c2nc(Nc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)CC1
InChIInChI=1S/C29H40N8/c1-7-24-30-13-17-36(24)14-10-21-11-15-37(16-12-21)28-33-26-25(35(6)19-31-26)27(34-28)32-23-18-22(29(3,4)5)9-8-20(23)2/h8-9,13,17-19,21H,7,10-12,14-16H2,1-6H3,(H,32,33,34)
InChIKeyDQEBNFKJQLPLNE-UHFFFAOYSA-N
MW500.70 g/mol
LogP5.78
Rot. Bonds7

About N-(5-tert-butyl-2-methylphenyl)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine

N-(5-tert-butyl-2-methylphenyl)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine (PubChem CID 67439465) has the molecular formula C29H40N8 and a molecular weight of 500.70 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methylphenyl)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methylphenyl)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine
PubChem CID67439465
Molecular FormulaC29H40N8
Molecular Weight500.70 g/mol
Exact Mass500.34
IUPAC NameN-(5-tert-butyl-2-methylphenyl)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine
SMILESCCc1nccn1CCC1CCN(c2nc(Nc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)CC1
InChIInChI=1S/C29H40N8/c1-7-24-30-13-17-36(24)14-10-21-11-15-37(16-12-21)28-33-26-25(35(6)19-31-26)27(34-28)32-23-18-22(29(3,4)5)9-8-20(23)2/h8-9,13,17-19,21H,7,10-12,14-16H2,1-6H3,(H,32,33,34)
InChIKeyDQEBNFKJQLPLNE-UHFFFAOYSA-N
XLogP5.78
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.70
LogP ≤ 55.78
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)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine?
The IUPAC name of N-(5-tert-butyl-2-methylphenyl)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine (CID 67439465) is N-(5-tert-butyl-2-methylphenyl)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine.
What is the SMILES notation for N-(5-tert-butyl-2-methylphenyl)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine?
The canonical SMILES for N-(5-tert-butyl-2-methylphenyl)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine is CCc1nccn1CCC1CCN(c2nc(Nc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)CC1.
What is the InChIKey of N-(5-tert-butyl-2-methylphenyl)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine?
The InChIKey is DQEBNFKJQLPLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8/c1-7-24-30-13-17-36(24)14-10-21-11-15-37(16-12-21)28-33-26-25(35(6)19-31-26)27(34-28)32-23-18-22(29(3,4)5)9-8-20(23)2/h8-9,13,17-19,21H,7,10-12,14-16H2,1-6H3,(H,32,33,34).
What are the key properties of N-(5-tert-butyl-2-methylphenyl)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine?
N-(5-tert-butyl-2-methylphenyl)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine has a molecular weight of 500.70 g/mol, XLogP of 5.78, 7 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)-2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperidin-1-yl]-7-methylpurin-6-amine is sourced from PubChem (CID 67439465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).