9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine

C32H36N7+ — CID 57398747

IUPAC9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2Cc1ccc(CCCCc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C32H36N7/c33-31-30-32(35-23-34-31)39(24-36-30)22-28-13-9-26(10-14-28)6-2-1-5-25-7-11-27(12-8-25)21-37-19-15-29(16-20-37)38-17-3-4-18-38/h7-16,19-20,23-24H,1-6,17-18,21-22H2,(H2,33,34,35)/q+1
InChIKeyADYKGDUPKYCDGJ-UHFFFAOYSA-N
MW518.69 g/mol
LogP4.96
Rot. Bonds10

About 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine

9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine (PubChem CID 57398747) has the molecular formula C32H36N7+ and a molecular weight of 518.69 g/mol. Its IUPAC name is 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine
PubChem CID57398747
Molecular FormulaC32H36N7+
Molecular Weight518.69 g/mol
Exact Mass518.30
IUPAC Name9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2Cc1ccc(CCCCc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C32H36N7/c33-31-30-32(35-23-34-31)39(24-36-30)22-28-13-9-26(10-14-28)6-2-1-5-25-7-11-27(12-8-25)21-37-19-15-29(16-20-37)38-17-3-4-18-38/h7-16,19-20,23-24H,1-6,17-18,21-22H2,(H2,33,34,35)/q+1
InChIKeyADYKGDUPKYCDGJ-UHFFFAOYSA-N
XLogP4.96
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine with MolForge

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Related Compounds

9-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide
CID 57391753
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
1-[1-[[4-[2-[4-[[4-(azepan-1-yl)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-yl]azepane dibromide
CID 10078582
[4-[(6-aminopurin-9-yl)methyl]phenoxy]boronic acid
CID 169006248
4-piperidin-1-yl-1-[[4-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]pyridin-1-ium dibromide
CID 11158130
9-[(2-chloro-4-pyridinyl)methyl]purin-6-amine
CID 62469538
4-[4-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]butyl]benzoic acid
CID 177372086
9-[[4-(aminomethyl)-2-chlorophenyl]methyl]purin-6-amine
CID 102663266
1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 71740773
3-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methylamino]phenol bromide
CID 72696083
9-benzyl-6-(3-benzylimidazol-3-ium-1-yl)purine iodide
CID 11990932
4-piperidin-1-yl-1-[[3-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
CID 10984774

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine?
The IUPAC name of 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine (CID 57398747) is 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine?
The canonical SMILES for 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine is Nc1ncnc2c1ncn2Cc1ccc(CCCCc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1.
What is the InChIKey of 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine?
The InChIKey is ADYKGDUPKYCDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N7/c33-31-30-32(35-23-34-31)39(24-36-30)22-28-13-9-26(10-14-28)6-2-1-5-25-7-11-27(12-8-25)21-37-19-15-29(16-20-37)38-17-3-4-18-38/h7-16,19-20,23-24H,1-6,17-18,21-22H2,(H2,33,34,35)/q+1.
What are the key properties of 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine?
9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine has a molecular weight of 518.69 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine is sourced from PubChem (CID 57398747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).