N-benzyl-2-fluoro-7H-purin-9-ium-6-amine

C12H11FN5+ — CID 123941922

IUPACN-benzyl-2-fluoro-7H-purin-9-ium-6-amine
SMILESFc1nc(NCc2ccccc2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C12H10FN5/c13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,16,17,18)/p+1
InChIKeyTTYFSTRCKXBULP-UHFFFAOYSA-O
MW244.25 g/mol
LogP1.52
Rot. Bonds3

About N-benzyl-2-fluoro-7H-purin-9-ium-6-amine

N-benzyl-2-fluoro-7H-purin-9-ium-6-amine (PubChem CID 123941922) has the molecular formula C12H11FN5+ and a molecular weight of 244.25 g/mol. Its IUPAC name is N-benzyl-2-fluoro-7H-purin-9-ium-6-amine.

Molecular Properties

Compound NameN-benzyl-2-fluoro-7H-purin-9-ium-6-amine
PubChem CID123941922
Molecular FormulaC12H11FN5+
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC NameN-benzyl-2-fluoro-7H-purin-9-ium-6-amine
SMILESFc1nc(NCc2ccccc2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C12H10FN5/c13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,16,17,18)/p+1
InChIKeyTTYFSTRCKXBULP-UHFFFAOYSA-O
XLogP1.52
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine
CID 123728415
2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine
CID 123412054
6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid
CID 123354551
N-[3-[[6-[[4-(cyanomethyl)phenyl]methylamino]-7H-purin-9-ium-2-yl]amino]phenyl]-4-fluorobenzenesulfonamide
CID 123492818
2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine
CID 123419618
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240
N-benzyl-2-hydrazinyl-7H-purin-6-amine
CID 131856143
2-[6-(benzylamino)-7H-purin-2-yl]ethanol
CID 141447659
N-benzyl-9-cyclopenta-1,4-dien-1-yl-2-fluoropurin-6-amine
CID 158581422
3-[(4-fluorophenyl)methylamino]-1H-quinoxalin-2-one
CID 47000996
2-N-benzyl-6-N-tert-butyl-3,5-difluoropyridine-2,6-diamine
CID 22121273

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-fluoro-7H-purin-9-ium-6-amine?
The IUPAC name of N-benzyl-2-fluoro-7H-purin-9-ium-6-amine (CID 123941922) is N-benzyl-2-fluoro-7H-purin-9-ium-6-amine.
What is the SMILES notation for N-benzyl-2-fluoro-7H-purin-9-ium-6-amine?
The canonical SMILES for N-benzyl-2-fluoro-7H-purin-9-ium-6-amine is Fc1nc(NCc2ccccc2)c2[nH]c[nH+]c2n1.
What is the InChIKey of N-benzyl-2-fluoro-7H-purin-9-ium-6-amine?
The InChIKey is TTYFSTRCKXBULP-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10FN5/c13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,16,17,18)/p+1.
What are the key properties of N-benzyl-2-fluoro-7H-purin-9-ium-6-amine?
N-benzyl-2-fluoro-7H-purin-9-ium-6-amine has a molecular weight of 244.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-fluoro-7H-purin-9-ium-6-amine is sourced from PubChem (CID 123941922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).