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

C28H28BrN7 — CID 57400415

IUPAC9-[[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide
SMILESNc1ncnc2c1ncn2Cc1ccc(-c2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1.[Br-]
InChIInChI=1S/C28H28N7.BrH/c29-27-26-28(31-19-30-27)35(20-32-26)18-22-5-9-24(10-6-22)23-7-3-21(4-8-23)17-33-15-11-25(12-16-33)34-13-1-2-14-34;/h3-12,15-16,19-20H,1-2,13-14,17-18H2,(H2,29,30,31);1H/q+1;/p-1
InChIKeyWCTVOCDBSMJOPH-UHFFFAOYSA-M
MW542.49 g/mol
LogP1.06
Rot. Bonds6

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

9-[[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide (PubChem CID 57400415) has the molecular formula C28H28BrN7 and a molecular weight of 542.49 g/mol. Its IUPAC name is 9-[[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide.

Molecular Properties

Compound Name9-[[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide
PubChem CID57400415
Molecular FormulaC28H28BrN7
Molecular Weight542.49 g/mol
Exact Mass541.16
IUPAC Name9-[[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide
SMILESNc1ncnc2c1ncn2Cc1ccc(-c2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1.[Br-]
InChIInChI=1S/C28H28N7.BrH/c29-27-26-28(31-19-30-27)35(20-32-26)18-22-5-9-24(10-6-22)23-7-3-21(4-8-23)17-33-15-11-25(12-16-33)34-13-1-2-14-34;/h3-12,15-16,19-20H,1-2,13-14,17-18H2,(H2,29,30,31);1H/q+1;/p-1
InChIKeyWCTVOCDBSMJOPH-UHFFFAOYSA-M
XLogP1.06
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.49
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide?
The IUPAC name of 9-[[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide (CID 57400415) is 9-[[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide.
What is the SMILES notation for 9-[[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide?
The canonical SMILES for 9-[[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide is Nc1ncnc2c1ncn2Cc1ccc(-c2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1.[Br-].
What is the InChIKey of 9-[[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide?
The InChIKey is WCTVOCDBSMJOPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28N7.BrH/c29-27-26-28(31-19-30-27)35(20-32-26)18-22-5-9-24(10-6-22)23-7-3-21(4-8-23)17-33-15-11-25(12-16-33)34-13-1-2-14-34;/h3-12,15-16,19-20H,1-2,13-14,17-18H2,(H2,29,30,31);1H/q+1;/p-1.
What are the key properties of 9-[[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide?
9-[[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide has a molecular weight of 542.49 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]purin-6-amine bromide is sourced from PubChem (CID 57400415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).