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

C26H37N7O — CID 58464179

IUPAC2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(c2nc(Cc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)CC1
InChIInChI=1S/C26H37N7O/c1-7-27-22(34)16-32-10-12-33(13-11-32)25-29-21(23-24(30-25)28-17-31(23)6)15-19-14-20(26(3,4)5)9-8-18(19)2/h8-9,14,17H,7,10-13,15-16H2,1-6H3,(H,27,34)
InChIKeyHXROWOPDNCKWRU-UHFFFAOYSA-N
MW463.63 g/mol
LogP2.82
Rot. Bonds6

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

2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide (PubChem CID 58464179) has the molecular formula C26H37N7O and a molecular weight of 463.63 g/mol. Its IUPAC name is 2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide
PubChem CID58464179
Molecular FormulaC26H37N7O
Molecular Weight463.63 g/mol
Exact Mass463.31
IUPAC Name2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(c2nc(Cc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)CC1
InChIInChI=1S/C26H37N7O/c1-7-27-22(34)16-32-10-12-33(13-11-32)25-29-21(23-24(30-25)28-17-31(23)6)15-19-14-20(26(3,4)5)9-8-18(19)2/h8-9,14,17H,7,10-13,15-16H2,1-6H3,(H,27,34)
InChIKeyHXROWOPDNCKWRU-UHFFFAOYSA-N
XLogP2.82
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide (CID 58464179) is 2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCN(c2nc(Cc3cc(C(C)(C)C)ccc3C)c3c(ncn3C)n2)CC1.
What is the InChIKey of 2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide?
The InChIKey is HXROWOPDNCKWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O/c1-7-27-22(34)16-32-10-12-33(13-11-32)25-29-21(23-24(30-25)28-17-31(23)6)15-19-14-20(26(3,4)5)9-8-18(19)2/h8-9,14,17H,7,10-13,15-16H2,1-6H3,(H,27,34).
What are the key properties of 2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide?
2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide has a molecular weight of 463.63 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[(5-tert-butyl-2-methylphenyl)methyl]-7-methylpurin-2-yl]piperazin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 58464179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).