2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one

C22H19FN7O+ — CID 123942939

IUPAC2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one
SMILESNc1c2[nH]cnc2nc[n+]1CCCc1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H18FN7O/c23-15-8-4-9-16-18(15)22(31)30(14-6-2-1-3-7-14)17(28-16)10-5-11-29-13-27-21-19(20(29)24)25-12-26-21/h1-4,6-9,12-13H,5,10-11H2,(H2,24,25,26)/p+1
InChIKeyRIMKAWAHHVGKHP-UHFFFAOYSA-O
MW416.44 g/mol
LogP2.30
Rot. Bonds5

About 2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one

2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one (PubChem CID 123942939) has the molecular formula C22H19FN7O+ and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one
PubChem CID123942939
Molecular FormulaC22H19FN7O+
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one
SMILESNc1c2[nH]cnc2nc[n+]1CCCc1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H18FN7O/c23-15-8-4-9-16-18(15)22(31)30(14-6-2-1-3-7-14)17(28-16)10-5-11-29-13-27-21-19(20(29)24)25-12-26-21/h1-4,6-9,12-13H,5,10-11H2,(H2,24,25,26)/p+1
InChIKeyRIMKAWAHHVGKHP-UHFFFAOYSA-O
XLogP2.30
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one with MolForge

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Related Compounds

3-(2,3-difluorophenyl)-5-fluoro-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835287
2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one
CID 71660372
3-(2,6-difluorophenyl)-2-ethyl-5-fluoroquinazolin-4-one;7H-purin-6-amine
CID 144835464
3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine
CID 144835055
ethane;8-fluoro-2-phenyl-3-propylisoquinolin-1-one;7H-purin-6-amine
CID 144835192
6-fluoro-3-phenyl-2-propylquinazolin-4-one;7H-purin-6-amine
CID 144835033
2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 138466929
5-chloro-2-ethyl-6-fluoro-3-phenylquinazolin-4-one;7H-purin-6-amine
CID 144835105
tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 137476613
2-(3-aminopropyl)-5-fluoro-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 90236609
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144
2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one
CID 11847666

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one (CID 123942939) is 2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one is Nc1c2[nH]cnc2nc[n+]1CCCc1nc2cccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one?
The InChIKey is RIMKAWAHHVGKHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18FN7O/c23-15-8-4-9-16-18(15)22(31)30(14-6-2-1-3-7-14)17(28-16)10-5-11-29-13-27-21-19(20(29)24)25-12-26-21/h1-4,6-9,12-13H,5,10-11H2,(H2,24,25,26)/p+1.
What are the key properties of 2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one?
2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one has a molecular weight of 416.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-amino-7H-purin-1-ium-1-yl)propyl]-5-fluoro-3-phenylquinazolin-4-one is sourced from PubChem (CID 123942939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).