N-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide

C22H22N6O — CID 22115403

IUPACN-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide
SMILESCCCCc1nc(NC(=O)c2cccnc2)c2c(ncn2Cc2ccccc2)n1
InChIInChI=1S/C22H22N6O/c1-2-3-11-18-25-20-19(28(15-24-20)14-16-8-5-4-6-9-16)21(26-18)27-22(29)17-10-7-12-23-13-17/h4-10,12-13,15H,2-3,11,14H2,1H3,(H,25,26,27,29)
InChIKeyLFNPKMJBGFGHEP-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.86
Rot. Bonds7

About N-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide

N-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide (PubChem CID 22115403) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is N-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide
PubChem CID22115403
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC NameN-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide
SMILESCCCCc1nc(NC(=O)c2cccnc2)c2c(ncn2Cc2ccccc2)n1
InChIInChI=1S/C22H22N6O/c1-2-3-11-18-25-20-19(28(15-24-20)14-16-8-5-4-6-9-16)21(26-18)27-22(29)17-10-7-12-23-13-17/h4-10,12-13,15H,2-3,11,14H2,1H3,(H,25,26,27,29)
InChIKeyLFNPKMJBGFGHEP-UHFFFAOYSA-N
XLogP3.86
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide
CID 22115473
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)pyridine-3-carboxamide
CID 35524107
N-[9-[(3-hept-1-ynylphenyl)methyl]purin-6-yl]pyridine-3-carboxamide
CID 15450790
2-butyl-7-(2-phenylethyl)purine
CID 22115385
N-[2-(1-benzylimidazol-2-yl)ethyl]pyridine-3-carboxamide
CID 134039644
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 55646921
9-benzyl-2-pentylpurine
CID 54073118
2-butyl-7-(4-phenylbutyl)purine
CID 22115462
N-(1-benzyl-3-cyanoindol-5-yl)pyridine-3-carboxamide
CID 156768799
N-(7-benzyl-6-oxo-1H-purin-2-yl)acetamide
CID 135471186
N-benzylpyridine-3-carboxamide chloride
CID 21204170
N-[1-(1-aminohexan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride
CID 119665124

Frequently Asked Questions

What is the IUPAC name of N-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide?
The IUPAC name of N-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide (CID 22115403) is N-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide is CCCCc1nc(NC(=O)c2cccnc2)c2c(ncn2Cc2ccccc2)n1.
What is the InChIKey of N-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide?
The InChIKey is LFNPKMJBGFGHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-2-3-11-18-25-20-19(28(15-24-20)14-16-8-5-4-6-9-16)21(26-18)27-22(29)17-10-7-12-23-13-17/h4-10,12-13,15H,2-3,11,14H2,1H3,(H,25,26,27,29).
What are the key properties of N-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide?
N-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-benzyl-2-butylpurin-6-yl)pyridine-3-carboxamide is sourced from PubChem (CID 22115403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).