N-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide

C28H41N9O — CID 163408840

IUPACN-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide
SMILESNCCCCNC(=O)c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C28H41N9O/c29-15-3-4-16-31-27(38)20-9-7-19(8-10-20)17-32-25-24-26(37(18-33-24)23-5-1-2-6-23)36-28(35-25)34-22-13-11-21(30)12-14-22/h7-10,18,21-23H,1-6,11-17,29-30H2,(H,31,38)(H2,32,34,35,36)
InChIKeyLEPCIRKHMJHAPC-UHFFFAOYSA-N
MW519.70 g/mol
LogP3.70
Rot. Bonds11

About N-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide

N-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide (PubChem CID 163408840) has the molecular formula C28H41N9O and a molecular weight of 519.70 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide
PubChem CID163408840
Molecular FormulaC28H41N9O
Molecular Weight519.70 g/mol
Exact Mass519.34
IUPAC NameN-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide
SMILESNCCCCNC(=O)c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIInChI=1S/C28H41N9O/c29-15-3-4-16-31-27(38)20-9-7-19(8-10-20)17-32-25-24-26(37(18-33-24)23-5-1-2-6-23)36-28(35-25)34-22-13-11-21(30)12-14-22/h7-10,18,21-23H,1-6,11-17,29-30H2,(H,31,38)(H2,32,34,35,36)
InChIKeyLEPCIRKHMJHAPC-UHFFFAOYSA-N
XLogP3.70
TPSA148.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.70
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide 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 N-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide?
The IUPAC name of N-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide (CID 163408840) is N-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide?
The canonical SMILES for N-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide is NCCCCNC(=O)c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cc1.
What is the InChIKey of N-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide?
The InChIKey is LEPCIRKHMJHAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N9O/c29-15-3-4-16-31-27(38)20-9-7-19(8-10-20)17-32-25-24-26(37(18-33-24)23-5-1-2-6-23)36-28(35-25)34-22-13-11-21(30)12-14-22/h7-10,18,21-23H,1-6,11-17,29-30H2,(H,31,38)(H2,32,34,35,36).
What are the key properties of N-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide?
N-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide has a molecular weight of 519.70 g/mol, XLogP of 3.70, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-4-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide is sourced from PubChem (CID 163408840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).