N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide

C25H24N6O — CID 15450790

IUPACN-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide
SMILESCCCCCC#Cc1cccc(Cn2cnc3c(NC(=O)c4cccnc4)ncnc32)c1
InChIInChI=1S/C25H24N6O/c1-2-3-4-5-6-9-19-10-7-11-20(14-19)16-31-18-29-22-23(27-17-28-24(22)31)30-25(32)21-12-8-13-26-15-21/h7-8,10-15,17-18H,2-5,16H2,1H3,(H,27,28,30,32)
InChIKeySSRBAODNFKPZDQ-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.45
Rot. Bonds7

About N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide

N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide (PubChem CID 15450790) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide
PubChem CID15450790
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC NameN-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide
SMILESCCCCCC#Cc1cccc(Cn2cnc3c(NC(=O)c4cccnc4)ncnc32)c1
InChIInChI=1S/C25H24N6O/c1-2-3-4-5-6-9-19-10-7-11-20(14-19)16-31-18-29-22-23(27-17-28-24(22)31)30-25(32)21-12-8-13-26-15-21/h7-8,10-15,17-18H,2-5,16H2,1H3,(H,27,28,30,32)
InChIKeySSRBAODNFKPZDQ-UHFFFAOYSA-N
XLogP4.45
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide
CID 22115403
N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide
CID 22115473
N-[9-[3-[bis(hydroxymethyl)-methylsilyl]propyl]purin-6-yl]benzamide
CID 10524145
3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide
CID 59260246
N-[3-[(4-butoxybenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 46547921
9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine
CID 154711041
N'-[5-amino-6-(butylamino)pyrimidin-4-yl]pyridine-3-carbohydrazide
CID 19134894
3-(4-hydroxybut-1-ynyl)-N-pyrazin-2-ylbenzamide
CID 60817360
N-octadecylpyridine-3-carboxamide
CID 3547337
N-(6-aminopurin-9-yl)pyridine-3-carboxamide
CID 57322773
N-[9-(3-methylhexan-3-yl)purin-6-yl]benzamide
CID 174164210
3-[(6-chloropurin-9-yl)methyl]benzonitrile
CID 14022462

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide?
The IUPAC name of N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide (CID 15450790) is N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide is CCCCCC#Cc1cccc(Cn2cnc3c(NC(=O)c4cccnc4)ncnc32)c1.
What is the InChIKey of N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide?
The InChIKey is SSRBAODNFKPZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-2-3-4-5-6-9-19-10-7-11-20(14-19)16-31-18-29-22-23(27-17-28-24(22)31)30-25(32)21-12-8-13-26-15-21/h7-8,10-15,17-18H,2-5,16H2,1H3,(H,27,28,30,32).
What are the key properties of N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide?
N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 15450790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).