2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one

C21H17FN8O — CID 71660372

IUPAC2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one
SMILESCCN(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H17FN8O/c1-2-29(28-19-17-18(24-11-23-17)25-12-26-19)21-27-15-10-6-9-14(22)16(15)20(31)30(21)13-7-4-3-5-8-13/h3-12H,2H2,1H3,(H2,23,24,25,26,28)
InChIKeyBQTRRWXEZMFYCM-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.04
Rot. Bonds5

About 2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one

2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one (PubChem CID 71660372) has the molecular formula C21H17FN8O and a molecular weight of 416.42 g/mol. Its IUPAC name is 2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one
PubChem CID71660372
Molecular FormulaC21H17FN8O
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one
SMILESCCN(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H17FN8O/c1-2-29(28-19-17-18(24-11-23-17)25-12-26-19)21-27-15-10-6-9-14(22)16(15)20(31)30(21)13-7-4-3-5-8-13/h3-12H,2H2,1H3,(H2,23,24,25,26,28)
InChIKeyBQTRRWXEZMFYCM-UHFFFAOYSA-N
XLogP3.04
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-1-(7H-purin-6-ylamino)propyl]-5-fluoro-3-phenylquinazolin-4-one
CID 138466929
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144
3-(4-chlorophenyl)-5-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043983
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 90063504
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 73332633
3-ethyl-8-fluoro-2-phenylisoquinolin-1-one;7H-purin-6-amine
CID 144835055
5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044172
5-chloro-6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044338
ethane;5-fluoro-3-(propan-2-ylamino)-2-[(7H-purin-6-ylamino)methyl]quinazolin-4-one
CID 144566973
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331000
2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044215

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one?
The IUPAC name of 2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one (CID 71660372) is 2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one is CCN(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one?
The InChIKey is BQTRRWXEZMFYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN8O/c1-2-29(28-19-17-18(24-11-23-17)25-12-26-19)21-27-15-10-6-9-14(22)16(15)20(31)30(21)13-7-4-3-5-8-13/h3-12H,2H2,1H3,(H2,23,24,25,26,28).
What are the key properties of 2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one?
2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one has a molecular weight of 416.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(7H-purin-6-ylamino)amino]-5-fluoro-3-phenylquinazolin-4-one is sourced from PubChem (CID 71660372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).