9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide

C30H32BrN7 — CID 57396996

IUPAC9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide
SMILESNc1ncnc2c1ncn2Cc1ccc(CCc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1.[Br-]
InChIInChI=1S/C30H32N7.BrH/c31-29-28-30(33-21-32-29)37(22-34-28)20-26-11-7-24(8-12-26)4-3-23-5-9-25(10-6-23)19-35-17-13-27(14-18-35)36-15-1-2-16-36;/h5-14,17-18,21-22H,1-4,15-16,19-20H2,(H2,31,32,33);1H/q+1;/p-1
InChIKeyRQAQZFVEHFZSMG-UHFFFAOYSA-M
MW570.54 g/mol
LogP1.18
Rot. Bonds8

About 9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide

9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide (PubChem CID 57396996) has the molecular formula C30H32BrN7 and a molecular weight of 570.54 g/mol. Its IUPAC name is 9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide.

Molecular Properties

Compound Name9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide
PubChem CID57396996
Molecular FormulaC30H32BrN7
Molecular Weight570.54 g/mol
Exact Mass569.19
IUPAC Name9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide
SMILESNc1ncnc2c1ncn2Cc1ccc(CCc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1.[Br-]
InChIInChI=1S/C30H32N7.BrH/c31-29-28-30(33-21-32-29)37(22-34-28)20-26-11-7-24(8-12-26)4-3-23-5-9-25(10-6-23)19-35-17-13-27(14-18-35)36-15-1-2-16-36;/h5-14,17-18,21-22H,1-4,15-16,19-20H2,(H2,31,32,33);1H/q+1;/p-1
InChIKeyRQAQZFVEHFZSMG-UHFFFAOYSA-M
XLogP1.18
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 51.18
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-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide?
The IUPAC name of 9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide (CID 57396996) is 9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide.
What is the SMILES notation for 9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide?
The canonical SMILES for 9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide is Nc1ncnc2c1ncn2Cc1ccc(CCc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1.[Br-].
What is the InChIKey of 9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide?
The InChIKey is RQAQZFVEHFZSMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H32N7.BrH/c31-29-28-30(33-21-32-29)37(22-34-28)20-26-11-7-24(8-12-26)4-3-23-5-9-25(10-6-23)19-35-17-13-27(14-18-35)36-15-1-2-16-36;/h5-14,17-18,21-22H,1-4,15-16,19-20H2,(H2,31,32,33);1H/q+1;/p-1.
What are the key properties of 9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide?
9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide has a molecular weight of 570.54 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide is sourced from PubChem (CID 57396996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).