5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one

C22H15F4N7O — CID 86272144

IUPAC5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESO=c1c2c(F)cccc2nc([C@H](CC(F)(F)F)Nc2ncnc3nc[nH]c23)n1-c1ccccc1
InChIInChI=1S/C22H15F4N7O/c23-13-7-4-8-14-16(13)21(34)33(12-5-2-1-3-6-12)20(32-14)15(9-22(24,25)26)31-19-17-18(28-10-27-17)29-11-30-19/h1-8,10-11,15H,9H2,(H2,27,28,29,30,31)/t15-/m0/s1
InChIKeyIVSMCBIKTGTBSI-HNNXBMFYSA-N
MW469.40 g/mol
LogP4.30
Rot. Bonds5

About 5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one

5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (PubChem CID 86272144) has the molecular formula C22H15F4N7O and a molecular weight of 469.40 g/mol. Its IUPAC name is 5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
PubChem CID86272144
Molecular FormulaC22H15F4N7O
Molecular Weight469.40 g/mol
Exact Mass469.13
IUPAC Name5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESO=c1c2c(F)cccc2nc([C@H](CC(F)(F)F)Nc2ncnc3nc[nH]c23)n1-c1ccccc1
InChIInChI=1S/C22H15F4N7O/c23-13-7-4-8-14-16(13)21(34)33(12-5-2-1-3-6-12)20(32-14)15(9-22(24,25)26)31-19-17-18(28-10-27-17)29-11-30-19/h1-8,10-11,15H,9H2,(H2,27,28,29,30,31)/t15-/m0/s1
InChIKeyIVSMCBIKTGTBSI-HNNXBMFYSA-N
XLogP4.30
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The IUPAC name of 5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (CID 86272144) is 5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The canonical SMILES for 5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is O=c1c2c(F)cccc2nc([C@H](CC(F)(F)F)Nc2ncnc3nc[nH]c23)n1-c1ccccc1.
What is the InChIKey of 5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The InChIKey is IVSMCBIKTGTBSI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H15F4N7O/c23-13-7-4-8-14-16(13)21(34)33(12-5-2-1-3-6-12)20(32-14)15(9-22(24,25)26)31-19-17-18(28-10-27-17)29-11-30-19/h1-8,10-11,15H,9H2,(H2,27,28,29,30,31)/t15-/m0/s1.
What are the key properties of 5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one has a molecular weight of 469.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 86272144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).